[ CAS No. 930-36-9 ] {[proInfo.proName]}

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Quality Control of [ 930-36-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 930-36-9 ]

SDS Specification

Alternatived Products of [ 930-36-9 ]

Product Details of [ 930-36-9 ]

CAS No. :	930-36-9	MDL No. :	MFCD00144943
Formula :	C₄H₆N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQFQONCQIQEYPJ-UHFFFAOYSA-N
M.W :	82.10	Pubchem ID :	70255
Synonyms :

Calculated chemistry of [ 930-36-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.49
TPSA :	17.82 ?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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	6.36 mg/ml ; 0.0775 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	56.3 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	17.1 mg/ml ; 0.208 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 930-36-9 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 930-36-9 ]

* 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 [ 930-36-9 ]
Downstream synthetic route of [ 930-36-9 ]

[ 930-36-9 ] Synthesis Path-Upstream 1~1

1
[ 930-36-9 ]
[ 68-12-2 ]
[ 84547-61-5 ]
[ 84547-62-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 4, p. 961 - 982

[ 930-36-9 ] Synthesis Path-Downstream 1~5

1
[ 930-36-9 ]
[ 694-31-5 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1959,vol. 625,p. 55,60

2
[ 930-36-9 ]
[ 35852-81-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1313 - 1316
[2]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 1313 - 1316
[3]Synthetic Communications,2007,vol. 37,p. 137 - 147

3
[ 930-36-9 ]
[ 90176-80-0 ]
[ 1159186-91-0 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of /V-methylpyrazole (1.0 g, 12.18 mmol) in anhydrous tetrahydrofuran (35 ml_) chilled to -780C, was added via syringe 1.6 M solution of n-butyllithium (9.1 ml_). The reaction was stirred at -780C for 5 minutes before <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (2.34 g, 12.2 mmol) was added. The ice bath was then removed, and the reaction was stirred for 18 h at room temperature. 1 M ammonium chloride (12 ml_) was added and the reaction was diluted with ethyl acetate (50 ml_). The layers were separated and the organic layer was washed with water (20 ml_) and saturated sodium chloride (20 ml_) before drying over anhydrous sodium sulfate. Filtration and evaporation of the solvent under reduced pressure afforded a crude yellow oil. Purification by normal phase chromatography provided the title compound as a yellow solid (1.39 g).LC/MS 5-100% acetonitrile/tfa-water/tfa (4 min gradient) 3.11 min [(M+H)+ = 275]. 1H NMR (400 MHz, DMSO-dbeta) delta ppm 7.92 (1 H, dd, J=8.6, 5.6 Hz), 7.57 <n="129"/>- 7.72 (2 H, m), 7.22 (1 H, d, J=1.9 Hz), 6.42 (1 H, d, J=5.6 Hz), 6.03 (1 H, d, J=5.4 Hz), 5.49 (1 H, d, J=1.9 Hz), 3.84 (3 H, s)

Reference： [1]Patent: WO2009/69044,2009,A1 .Location in patent: Page/Page column 126-127

4
[ 930-36-9 ]
[ 108-24-7 ]
[ 37687-18-6 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sulfuric acid; at 150℃; for 3h;Inert atmosphere; Large scale;	Two identical reactions were carried out in parallel.To a mixture of 1 -methylpyrazole (750 g, 9.16 mol) and acetic anhydride (1.7 kg, 16.67 mol) was added concentrated H2S04 (75 g, 0.75 mol) at about 20 C. The reaction mixture was heated at about 150 C. for about 3 hrs. After cooling, the two mixtures were combined, poured into ice-water (15 L), adjusted to about pH 10 with 20% aq. NaOH and extracted with DCM (4x10 L). The combined DCM extracts were dried (Na2SO4) and concentrated to afford the title compound as a brown oil (1240 g, 72%).?H NMR (400 MHz, CDCl3) delta: 7.86 (s, 1H), 7.84 (s, 1H), 3.92 (s, 3H), 2.40 (s, 3H).GCMS mlz=109.0 [M-CH3]+
71%	With sulfuric acid; at 140℃; for 12h;Inert atmosphere;	N-methylpyrazole (16.4 g, 200 mmol) and acetic anhydride (38 mL, 400 mmol) were added to the reaction flask.Concentrated sulfuric acid (1 mL, 20 mmol) was added dropwise with stirring, and then reacted under a nitrogen atmosphere at 140 C for 12 h.After the reaction is completed, the system is poured into ice water, extracted with dichloromethane, dried over anhydrous sodium sulfate, and the solvent is removed for column chromatography.(Eluent: Petroleum ether / EtOAc (v/v) = 3/1) afforded 17.7 g of product as a yellow oil. Yield: 71%.
69%	With sulfuric acid; for 5h;Inert atmosphere; Reflux;	General procedure: To a stirred mixture of pyrazole (200 mmol) and the appropriate acid anhydride (350 mmol, 1.75 equiv), concd H2SO4(0.2 mL) was added, and the resulting mixture was stirred under a nitrogen atmosphere in an oil bath until the pyrazole was consumed. For low boiling components, this mixture was heated at reflux. Reaction conditions (temperature and time) are given in Table 2. When the reaction was complete, volatile compounds were removed under reduced pressure and the residue was poured onto 100 mL crushed ice. The reaction mixture was neutralized under vigorous stirring by the addition of 20% aqueous NaOH or (in the case of fluorinated ketones) solid KHCO3 to adjust pH to 7-8. The ketone was extracted with CH2Cl2(3 × 50 mL) and the combined organic phases were washed with brine (50 mL), dried over MgSO4, and evaporated under reduced pressure. The resulting crude ketone was purified by either distillation or recrystallization from the appropriate solvent.

Reference： [1]Patent: US2017/240552,2017,A1 .Location in patent: Paragraph 0152; 0153; 0154; 0155; 0156
[2]Patent: CN110294747,2019,A .Location in patent: Paragraph 0147-0151
[3]Synthesis,2013,vol. 45,p. 2188 - 2192

5
[ 34846-90-7 ]
[ 60-34-4 ]
[ 930-36-9 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; for 16h;Inert atmosphere; Reflux;	A magnetically stirred solution of methyl 3-methoxyacrylate (20.0g, 172.2 mmol) in MeOH (100 mL) was treated slowly with Nmethylhydrazine(10.0 mL, 189.4 mmol) and then heated at refluxfor 16 h. The resulting mixture was cooled to r.t. then concentratedunder reduced pressure to afford an orange solid that was dissolvedin DMF (19.9 mL, 258.4 mmol) and cooled to 0 °C. The resultingmixture was treated slowly with POCl3 (48.1 mL, 516.6 mmol) andthen heated at 80 °C for 7 h. It was cooled and poured slowly intoice-cold 20percent aq Na2CO3 soln (600 mL). The aqueous solution wasthen extracted with CHCl3 (5 × 100 mL); the combined organicphases were washed with brine (1 × 100 mL) and then dried(MgSO4), filtered, and concentrated under reduced pressure to affordan orange solid. Recrystallization (CH2Cl2?hexane) afforded55 (X = Cl, 12.87 g, 52percent) as yellow crystals, mp 77?78 °C;Rf = 0.44 (EtOAc?hexane, 1:1).

Reference： [1]Synthesis,2013,vol. 45,p. 3211 - 3227

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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
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P262	Do not get in eyes, on skin, or on clothing.
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Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P378
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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.
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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.
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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.
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[ CAS No. 930-36-9 ] {[proInfo.proName]}

Quality Control of [ 930-36-9 ]

Related Doc. of [ 930-36-9 ]

Product Details of [ 930-36-9 ]

Calculated chemistry of [ 930-36-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 930-36-9 ]

Application In Synthesis of [ 930-36-9 ]

[ 930-36-9 ] Synthesis Path-Upstream 1~1

[ 930-36-9 ] Synthesis Path-Downstream 1~5

Related Parent Nucleus of [ 930-36-9 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Parent Nucleus of
[ 930-36-9 ]