[ CAS No. 252742-72-6 ] {[proInfo.proName]}

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Quality Control of [ 252742-72-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 252742-72-6 ]

SDS Specification

Alternatived Products of [ 252742-72-6 ]

Product Details of [ 252742-72-6 ]

CAS No. :	252742-72-6	MDL No. :	MFCD07776630
Formula :	C₃H₄ClN₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLRBJVJEQXBAAI-UHFFFAOYSA-N
M.W :	133.54	Pubchem ID :	135546685
Synonyms :

Calculated chemistry of [ 252742-72-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.97
TPSA :	61.54 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	14.5 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	28.1 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.34 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Safety of [ 252742-72-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 252742-72-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 252742-72-6 ]
Downstream synthetic route of [ 252742-72-6 ]

[ 252742-72-6 ] Synthesis Path-Upstream 1~4

1
[ 24021-90-7 ]
[ 252742-72-6 ]

Yield	Reaction Conditions	Operation in experiment
90.7%	With thionyl chloride In acetonitrile at 5 - 20℃;	5-Hydroxymethyl-2,4-dihydro[1,2,4]triazol-3-one (100 g, 869 mmol) and anhydrous acetonitrile (1 L) were added to a 5 L four-necked flask, and the system was cooled to 5 ° C. Then, SOCl2 (150 g, 1261 mmol) was slowly added to the system under stirring. After the addition, the system was slowly warmed up to room temperature, and the TLC plate was traced until the reaction was complete. Then the system was decompressed under high vacuum conditions (including unreacted SOCl2). EtOAc (1 L) and H2 (EtOAc) (EtOAc) (EtOAc) The organic phase was combined, and the organic phase was washed with brine (2×500 mL), and the solvent was evaporated from the organic phase. The residue was added to the mixture of n-heptane (1 L) for 2 hours, filtered, and dried at 50 ° C. 5-Chloromethyl-2,4-dihydro[1,2,4]triazol-3-one (solid, 105.2 g, yield 90.7percent).
87.4%	With thionyl chloride In hexane; acetonitrile	EXAMPLE 3 Preparation of 3-Chloromethyl-1,2,4-triazolin-5-one Thionyl chloride (19.9 g) was added, over five minutes, to a slurry of 3-hydroxymethyl-1,2,4-triazolin-5-one (17 g) in acetonitrile (170 ml) at 20° C. under a nitrogen atmosphere. The reaction mixture as aged at 20° C. for 18 hours. [Note: after 30 minutes all the starting material had dissolved. At 1 hour the product began to crystallise]. TLC analysis (SiO₂; ethyl acetate/methanol(9/1); I₂) indicated that the reaction was complete. Hexane(510 ml) was added in one portion, the reaction cooled in an ice bath for 1 hour and the product collected by filtration. The solid was washed with hexane(100 ml) and dried in vacuo. 3-Chloromethyl-1,2,4-triazolin-5-one(17.2 g) was obtained as a white solid in 87.4% yield. mp 197-199° C.; ¹H NMR in d₆ DMSO δ=4.43(2H, s, CH₂), 11.48 (1H, s, NH) and 11.64(1H, s, NH)ppm and ¹³C NMR in d₆ DMSO, δ=37.0(ClCH₂), 144.4(CH₂C=N) and 156.8 (NHCONH) ppm.

Reference： [1] Patent: CN109485613, 2019, A, . Location in patent: Paragraph 0022
[2] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[3] Patent: US6297376, 2001, B1,
[4] Patent: WO2017/106062, 2017, A1, . Location in patent: Page/Page column 65

2
[ 563-41-7 ]
[ 74974-54-2 ]
[ 252742-72-6 ]

Yield	Reaction Conditions	Operation in experiment
62%	at 20℃;	4.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1,1,1-trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1,1,1-trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1N hydrochloric acid. The organic phase separated and it was washed with additional 1N hydrochloric acid (.x.2). The combined aqueous extracts were extracted with ethyl acetate (.x.5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: ¹H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2H, s), 11.55 (1H, br. s.), 11.70 (1H, br. s.)

Reference： [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US2012/28939, 2012, A1, . Location in patent: Page/Page column 27
[3] Patent: WO2011/92128, 2011, A1, . Location in patent: Page/Page column 51-52
[4] Patent: WO2014/139328, 2014, A1, . Location in patent: Page/Page column 614
[5] Patent: WO2006/133426, 2006, A2, . Location in patent: Page/Page column 276

3
[ 74974-54-2 ]
[ 252742-72-6 ]

Reference： [1] Patent: US2003/187274, 2003, A1,

4
[ 4426-72-6 ]
[ 74974-54-2 ]
[ 252742-72-6 ]

Reference： [1] Patent: WO2009/67233, 2009, A1, . Location in patent: Page/Page column 69

[ 252742-72-6 ] Synthesis Path-Downstream 1~16

1
[ 606929-58-2 ]
[ 252742-72-6 ]
[ 606929-61-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3859 - 3863

2
[ 252742-72-6 ]
[ 171338-27-5 ]
[ 172822-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; N,N-dimethyl-formamide; at 0℃; for 4h;	EXAMPLE 10: ALTERNATIVE PROCESS FOR THE PREPARATION OF APREPITANT (FORMULA I)10 g of the compound of Formula IIb obtained from Example 6 and 30 ml of N,N-dimethylformamide (DMF) were charged into a clean and dry 4 neck round bottom flask followed by stirring for about 10 minutes. The reaction solution was cooled to about 0 0C and a mixture of 3.5 g of potassium carbonate and 1 ml of water was charged. To the resultant reaction mixture a solution of 3.7 g of 3- chloromethyl-1 ,2,4-triazolin-5-one of Formula (IIe) dissolved in 10 ml of N1N- dimethylformamide (DMF) was charged followed by stirring at about 0 0C for about 4 hours. After the completion of the reaction, 100 ml of water was charged followed by stirring for about 30 minutes. The separated solid was filtered and the solid was washed with 20 ml of water. The solid obtained was dried at about 60 0C for about 3 hours to afford 8 g of aprepitant of Formula I. Specific optical rotation (SOR): [alpha]D25 = +61.18° (C = 0.68percent MeOH); Purity by RS HPLC: 94.36percent; Purity by chiral HPLC: (+)-cis isomer: 97.12percent; (-)-cis isomer: 2.87percent.

Reference： [1]Patent: WO2007/44829,2007,A2 .Location in patent: Page/Page column 37

3
benzyl[(2S,3S)-2-phenyl-3-piperidinyl]carbamate [ No CAS ]
[ 252742-72-6 ]
benzyl[(2S,3S)-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-phenyl-3-piperidinyl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 1h;	To a solution of benzyl[(2S,3S)-2-phenyl-3-piperidinyl]carbamate (100 mg) in a mixture of N,N- dimethylformamide (0.66 ml) and water (0.01 ml) were added potassium carbonate (27 mg) and <strong>[252742-72-6]5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one</strong> (45 mg), and the whole was stirred at room temperature for 1 hour. The mixture was poured into cold water (30 ml) and stirred for 10 minutes. The resulting precipitates was collected by filtration, washed with water, and dried to give the title compound (108 mg) . MASS (ES+): 408 (M+H)+

Reference： [1]Patent: WO2004/111000,2004,A2 .Location in patent: Page 45

4
cis-4-[[3,5-bis(trifluoromethyl)benzyl]oxy]-3-phenylpiperidine hydrochloride [ No CAS ]
[ 252742-72-6 ]
5-[[cis-4-[[3,5-bis(trifluoromethyl)benzyl]oxy]-3-phenylpiperidinyl]methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%	With potassium carbonate; In DMF (N,N-dimethyl-formamide); water; at 0℃; for 3h;	To a mixed solution of the compound (0.15 g) obtained in Example 1 and potassium carbonate (0.047 g) in DMF (2 ml) and water (0.02 ml), <strong>[252742-72-6]5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one</strong> (0.046 g) synthesized by the method described in the document (e.g., Tetrahedron Letters, Vol. 41, pages 8661-8664) was added at 0°C, and the reaction mixture was stirred at 0°C for 3 hours. The reaction mixture was poured into water, and then the product was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried, and then the solvent was evaporated under reduced pressure. The obtained residue was isolated and purified by silica gel column chromatography (ethyl acetate : methanol = 20 : 1) to obtain the title compound as colorless crystals (0.050 g, 29percent). Melting point: 89 - 91°C (recrystallized from ethyl acetate - IPE).

Reference： [1]Patent: EP1553084,2005,A1 .Location in patent: Page/Page column 57

5
[ 874481-18-2 ]
[ 252742-72-6 ]
N-(2,4-dichlorobenzyl)-7-{(3RS,5SR)-3,5-dimethyl-4-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)-1,4-dihydroquinoline-3-carboxamide [ No CAS ]

Reference： [1]Patent: WO2006/8046,2006,A1 .Location in patent: Page/Page column 92

6
[ 74974-54-2 ]
[ 252742-72-6 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; toluene;	EXAMPLE 1 3-Chloromethyl-1,2,4-triazolin-5-one A mixture of semicarbzide hydrochloride (5.69 Kg, 51.0 mol), 2-chloro-1,1,1-trimethoxy ethane (94.0 mol) and methanol (54 L) was stirred at room temperature for 4 days. The solvent was then removed under reduced pressure and toluene (25 L) was added. The resulting slurry was cooled to 0° C. and filtered to afford 3-chloromethyl-1,2,4-triazolin-5-one (6.69 Kg, 98percent) as a white solid (mp 197-199° C.); 1H NMR (d6 DMSO) delta=4.43 (2H, s, CH2), 11.48 (1H, s, NH) and 11.64 (1H, s NH); 13C NMR (d6 DMSO) delta=36.9 (ClCH2), 144.6 (CH2C=N) and 156.9 (NHCONH). The difficulty in following the reaction of such water soluble compounds has been overcome using the following HPLC conditions:

Reference： [1]Patent: US2003/187274,2003,A1

7
C₂₃H₂₃F₇N₂O*ClH [ No CAS ]
[ 252742-72-6 ]
C₂₆H₂₇F₇N₅O₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; N,N-dimethyl-formamide; at 0 - 20℃; for 14h;	Example 53 (3R,4R)-N-[3,5-bis(trifluoromethyl)benzyl]-3-(4-fluorophenyl)-N-methyl-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide hydrochloride To a solution of the compound (0.30 g) obtained in Example 11 and potassium carbonate (0.083 mg) in 1percent H2O-DMF (5.0 mL) was added <strong>[252742-72-6]5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one</strong> (0.096 g) at 0°C, and the mixture was stirred at room temperature for 14 hr. The reaction mixture was poured into water, and the product was extracted with ethyl acetate. The organic layer was washed with brine and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by preparative HPLC. The obtained product was treated with 1 equivalent of 4N hydrogen chloride/ethyl acetate solution to give the title compound as a white powder (0.30 g, 89percent). MS(ESI+): 560(M-HCl+H)

Reference： [1]Patent: EP1705176,2006,A1 .Location in patent: Page/Page column 52

8
C₂₄H₂₅F₇N₂O*ClH [ No CAS ]
[ 252742-72-6 ]
C₂₇H₂₉F₇N₅O₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; N,N-dimethyl-formamide; at 0 - 20℃; for 14h;	Example 54 (3R,4R)-N-[3,5-bis(trifluoromethyl)benzyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide hydrochloride To a solution of the compound (0.30 g) obtained in Example 12 and potassium carbonate (0.083 mg) in 1percent H2O-DMF (5.0 mL) was added <strong>[252742-72-6]5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one</strong> (0.094 g) at 0°C, and the mixture was stirred at room temperature for 14 hr. The reaction mixture was poured into water, and the product was extracted with ethyl acetate. The organic layer was washed with brine and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by preparative HPLC. 1H-NMR(CDCl3)delta: 1.70-2.00 (1H, m), 2.05-2.40 (6H, m), 2.75-3.10 (6H, m), 3.45-3.49 (2H, m), 3.65-3.80 (1H, m), 4.16 (1H, d, J=15.0Hz), 4.88 (1H, d, J=15.0Hz), 6.70-6.80 (2H, m), 7.00-7.18 (1H, m), 7.33-7.40 (2H, m), 7.70-7.82 (1H, m), 10.21 (1H, br s), 10.3-11.0 (1H, br) The obtained product was treated with 1 equivalent of 4N hydrogen chloride/ethyl acetate solution to give the title compound as a white powder (0.28 g, 78percent). MS(ESI+): 574(M-HCl+H)

Reference： [1]Patent: EP1705176,2006,A1 .Location in patent: Page/Page column 52

9
trans-1-{2-[(3,5-dibromobenzyl)oxy]-2,3-dihydro-1H-inden-1-yl}piperazine [ No CAS ]
[ 252742-72-6 ]
trans-5-[(4-{2-[(3,5-dibromobenzyl)oxy]-2,3-dihydro-1H-inden-1-yl}piperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 12h;	Step A:; trans-5-[(4-{2-[(3,5-Dibromobenzyl)oxy]-2,3-dihydro-1H-inden-1-yl}piperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one After reconversion to the base, the compound obtained in Step C of Example 1 (2.14 mmol) is dissolved in 30 ml of dimethylformamide. There are added 0.75 ml (4.28 mmol) of diisopropylethylamine and 314 mg (2.35 mmol) of <strong>[252742-72-6]5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one</strong> prepared according to the method described in Tetrahedron Letters, 2000, 41, 8661. The mixture is stirred for 12 hours at ambient temperature and then evaporated to dryness. The residue obtained is taken up in dichloromethane, washed, dried, filtered and evaporated. The oil obtained is purified by flash chromatography on silica to yield the expected product.

Reference： [1]Patent: US2006/229318,2006,A1 .Location in patent: Page/Page column 14

10
N₂-(3-aminosulfonyl-4-fluorophenyl)-5-fluoro-N₄-(4-hydroxyphenyl)-2,4-pyrimidinediamine [ No CAS ]
[ 252742-72-6 ]
N₂-(3-aminosulfonyl-4-fluorophenyl)-5-fluoro-N₄-[4-(2,4-dihydro-3-oxo-1,2,4-triazol-5-yl)methyleneoxyphenyl]-2,4-pyrimidinediamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In butanone; at 140℃; for 5h;Microwave irradiation;	1-200: N2-(3-Aminosulfonyl-4-fluorophenyl)-5-fluoro-N4-[4-(254-dihydro-3-oxo-l,2,4- triazol-5-yl)methyleneoxyphenyI]-2,4-pyrimidinediamine (76); [0719] To a solution of 5-chloromethyl-2,4-dihydro-l ,2,4-triazol-3-one (35 mg, 0.26 mmol) in 2-butanone, were added N2-(3-aminosulfonyl-4-fluorophenyl)-5-fluoro-N4-(4- hydroxyphenyl)-2,4-pyrimidmediamme (100 mg, 0.25 mmol) and potassium carbonate (35 mg, 0.25 mmol). The resulting mixture was micro waved at 140 0C for 5 hours, and then additional of 5-chloromethyl-2,4-dihydro-l,2,4-triazol-3-one was added as needed The reaction solvent was removed under a reduced pressure, and the residual was purified by column chromatography (silica gel, dichloromethane: methanol 8:2 v/v) to give 25 mg of N2- (3-aminosulfonyl-4-fluorophenyl)-5-fluoro-N4-[4-(2,4-dihydro-3-oxo-l,2,4-triazol-5- yl)methoxyphenyl]-2,4-pyrimidinediamine (76) as a light yellow solid. 1H NMR (D2O): delta 7.90-7.89 (d, J= 3 Hz, 1H), 7.60-7.58 (d, J= 6 Hz, 1H), 7.34 (bs, 2H), 7.24-7.18 (m, 2H), 7.05-7.02 (d, J= 9.0 Hz, 2H), 6.65-6.62 (d, J= 9.0 Hz, 2H), 5.11 (br s, 2H); LCMS (m/z): 491.05 (MH+).

Reference： [1]Patent: WO2006/133426,2006,A2 .Location in patent: Page/Page column 276-277

11
[ 614729-48-5 ]
[ 252742-72-6 ]
[ 614729-09-8 ]

Yield	Reaction Conditions	Operation in experiment
7%	With potassium carbonate; In diethyl ether; water; ethyl acetate; acetonitrile;	Example 408 5-[4-(2-(2-Fluorophenyl)acetyl]piperidino]methyl-2,4-dihydro-[1,2,4]triazol-3-one After adding 150 mg of <strong>[252742-72-6]5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one</strong>, 335 mg of 2-(2-fluorophenyl)-1-(piperidin-4-yl)ethanone hydrochloride and 180 mg of anhydrous potassium carbonate to acetonitrile, the mixture was stirred overnight at room temperature. Water was added to the reaction mixture and extraction was performed with ethyl acetate. The organic layer was washed with water and saturated brine and dried over anhydrous magnesium sulfate, and then the solvent was distilled off under reduced pressure. Diethyl ether was added to the residue and the mixture was filtered to obtain the title compound (23 mg, 7percent yield). 1H-NMR (400 MHz, DMSO-d6); delta (ppm) 1.42-1.56 (2H, m), 1.79-1.87 (2H, m), 1.98-2.07 (2H, m), 2.45-2.55 (1H, m), 2.75-2.82 (2H, m), 3.25 (2H, s), 3.89 (2H, s), 7.09-7.16 (2H, m), 7.19-7.32 (2H, m), 11.20 (1H, s), 11.26 (1H, br s).

Reference： [1]Patent: US2004/167224,2004,A1

12
[ 614731-22-5 ]
[ 252742-72-6 ]
[ 614729-03-2 ]

Yield	Reaction Conditions	Operation in experiment
21%	With potassium carbonate; In water; ethyl acetate; acetonitrile;	Example 405 5-(4-(2-Fluorophenoxymethyl)piperidino]methyl-2,4-dihydro-[1,2,4]triazol-3-one After adding 150 mg of <strong>[252742-72-6]5-chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one</strong>, 331 mg of 4-(2-fluorophenoxymethyl)piperidine hydrochloride and 180 mg of anhydrous potassium carbonate to acetonitrile, the mixture was stirred overnight at room temperature. Water and ethyl acetate were added to the reaction mixture and the insoluble portion was filtered out to obtain the title compound (70 mg, 21percent yield). 1H-NMR (400 MHz, DMSO-d6); delta (ppm) 1.26-1.38 (2H, m), 1.67-1.80 (3H, m), 1.95-2.04 (2H, m), 2.77-2.84 (2H, m), 3.24 (2H, s), 3.88 (2H, d, J=5.6 Hz), 6.87-6.94 (1H, m), 7.06-7.21 (3H, m), 11.19 (1H, s), 11.27 (1H, br s).

Reference： [1]Patent: US2004/167224,2004,A1

13
[ 22737-36-6 ]
[ 19552-10-4 ]
[ 252742-72-6 ]
[ 935760-75-1 ]

Yield	Reaction Conditions	Operation in experiment
88%	With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 20℃; for 12h;	Reference Example 108; 5-([(4-bromophenyl)methyl]thio}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; [Show Image] To a solution of 5-(chloromethyl) -2,4-dihydro-3H-1,2,4-triazol-3-one obtained according to the methods described in Tetrahedron Letter, 2000, 41, 8661 and the like (2.00 g, 15.0 mmol), (4-bromophenyl)methanethiol (3.04 g, 15.0 mmol) and potassium carbonate (2.48 g, 0.369 mmol) in THF (4 mL) was added a suspension of O-(trimethylsilyl)hydroxylamine (0.271 mL, 18.0 mmol) in DMF (40 mL) at room temperature, and the mixture was stirred at room temperature for 12 hr. Water was added to the reaction mixture, and the precipitated solid was collected by filtration. The solid was washed with water and diethyl ether to give the title compound as a white powder (3.97 g, 88percent). 1H-NMR (300MHz, DMSO-d6) delta: 3.36 (2H, s), 3.70 (2H, s), 7.28 (2H, d, J = 8.3 Hz), 7.52 (2H, d, J = 8.3 Hz), 11.29 (1H, br), 11.39 (1H, br).

Reference： [1]Patent: EP1953148,2008,A1 .Location in patent: Page/Page column 160

14
[ 4426-72-6 ]
[ 74974-54-2 ]
[ 252742-72-6 ]

Yield	Reaction Conditions	Operation in experiment
		5- (chloromethyl)-2,4-dihydro-3H-l,2,4-triazol-3-one (21 mg, 0.156 mmol, 1.03 eq; prepared from semicarbazide and 2-chloro-l,l,l-trimethoxyethane as described by Cameron J. Cowden, Robert D. Wilson, Brian C. Bishop, Ian F. Cottrell, Antony J. Davies and Ulf-eta. Dolling; Tetrahedron Letters, 2000, 41, 8661-8664).

Reference： [1]Patent: WO2009/67233,2009,A1 .Location in patent: Page/Page column 69

15
[ 327623-37-0 ]
[ 252742-72-6 ]
[ 172822-29-6 ]

Reference： [1]Synthetic Communications,2010,vol. 40,p. 2254 - 2268
[2]Chinese Chemical Letters,2013,vol. 24,p. 1118 - 1122

16
[ 170729-79-0 ]
[ 252742-72-6 ]
[ 170902-81-5 ]

Reference： [1]Synthetic Communications,2010,vol. 40,p. 2254 - 2268

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 252742-72-6 ]

Amides

[ 58910-25-1 ]

4-Ethyl-3-methyl-1H-1,2,4-triazol-5(4H)-one

Similarity: 0.75

[ 6969-71-7 ]

[1,2,4]Triazolo[4,3-a]pyridin-3(2H)-one

Similarity: 0.58

[ 425702-91-6 ]

6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Similarity: 0.51

Related Parent Nucleus of
[ 252742-72-6 ]

Triazoles

[ 58910-25-1 ]

4-Ethyl-3-methyl-1H-1,2,4-triazol-5(4H)-one

Similarity: 0.75

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P281	Use personal protective equipment as required.
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P304	IF INHALED:
P305	IF IN EYES:
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P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
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H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 252742-72-6 ] {[proInfo.proName]}

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Application In Synthesis of [ 252742-72-6 ]

[ 252742-72-6 ] Synthesis Path-Upstream 1~4

[ 252742-72-6 ] Synthesis Path-Downstream 1~16

Technical Information

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Amides

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Triazoles

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[ 252742-72-6 ]

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[ 252742-72-6 ]