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[ CAS No. 535-11-5 ] {[proInfo.proName]}

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Chemical Structure| 535-11-5
Chemical Structure| 535-11-5
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Product Details of [ 535-11-5 ]

CAS No. :535-11-5 MDL No. :MFCD00000144
Formula : C5H9BrO2 Boiling Point : -
Linear Structure Formula :CH3CH2OCOCHBrCH3 InChI Key :ARFLASKVLJTEJD-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :79040
Synonyms :

Calculated chemistry of [ 535-11-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.3
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.76 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.64 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 4.07 mg/ml ; 0.0225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 535-11-5 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2920
Hazard Statements:H314-H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 535-11-5 ]

* 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.

  • Downstream synthetic route of [ 535-11-5 ]

[ 535-11-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 42019-78-3 ]
  • [ 535-11-5 ]
  • 2-[4-(4-Chloro-benzoyl)-phenoxy]-propionic acid ethyl ester [ No CAS ]
  • 2
  • [ 535-11-5 ]
  • [ 349-43-9 ]
  • 3
  • [ 42019-78-3 ]
  • [ 535-11-5 ]
  • [ 61002-29-7 ]
  • 4
  • [ 54439-75-7 ]
  • [ 535-11-5 ]
  • [ 16817-45-1 ]
  • 5
  • [ 703-67-3 ]
  • [ 535-11-5 ]
  • [ 1254715-27-9 ]
YieldReaction ConditionsOperation in experiment
With zinc;iodine; In benzene; for 2.5h;Reflux; Step-j product (5 g, 0.018 mol) was dissolved in THF (22.5 mL) and 6N hydrochloric acid (22.5 mL) was added to it. The reaction mixture was stirred for 2 hours at ambient temperature. After total consumption of starting material the reaction mixture was diluted with water (50 mL) and extracted with 10percent ethyl acetate in hexane (3 x 50 mL). The combined organic layer was dried over magnesium sulfate and concentrated under reduced pressure.The crude compound was purified by column chromatography using 5percent ethyl acetate in hexane as eluent to afford 3.2 g pure compound.
  • 6
  • [ 349-58-6 ]
  • [ 535-11-5 ]
  • [ 87964-39-4 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 90℃; As depicted above in Scheme 3, provided compounds can be synthesized from a variety of commercially available or previously prepared hydroxybenzoate derivatives. o-Alkylation of hydroxybenzoate E-7 with a suitable alkylating reagent (e.g., (3-bromopropyl)benzene) affords ether E-8. E-8 can then be transformed under suitable conditions in one or more steps to the desired benzaldehyde E-9. E-9 can be a test compound or can be further modified (e.g., via reaction with a suitable amine, Wittig reaction and/or a modification thereof selective for either the E or Z isomer, reduction, nucleophilic addition, etc.) to provide a test compound. As depicted above in Scheme 4, (R)- and (S)-1-(3,5-bis(trifluoromethyl)phenoxy)ethanol were synthesized from phenol E-10. Upon exposure to a suitable alkylating reagent, phenol E-10 was o-alkylated to afford ether E-11. The ethyl ester of E-11 was then reduced in the presence of a suitable reducing agent (e.g., a metal hydride such as LiAlH4) to the corresponding alcohol E-12. Acylation of racemic E-12 upon exposure to a suitable chiral derivative (e.g., (S)-campanic chloride) provided the corresponding ester as a diastereomeric mixture separable by column chromatography. Subsequent saponification of acylated E-12 provided compounds E-13a and E-13b. Alternatively, as depicted above in Scheme 5, one of skill in the art would appreciate that the steps of reduction and resolution can be reversed. For instance, one of skill in the art could envision accessing either of E-13a or E-13b by exposing the corresponding chiral precursor E-14a or E-14b to a suitable reducing agent (e.g., LiAlH4). E-13a and E-13b can then be oxidized using a suitable oxidant to afford the corresponding aldehydes, which can be taken on as shown in Scheme 1 (above) to provide chiral compounds E-15a and E-15b.
  • 7
  • [ 21642-98-8 ]
  • [ 535-11-5 ]
  • ethyl 2-(3-cyano-4-methoxy-2-oxopyridin-1(2H)-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.12 g With caesium carbonate; In N,N-dimethyl-formamide; at 50℃; A) ethyl 2-(3-cyano-4-methoxy-2-oxopyridin-1(2H)-yl)propanoate (0796) A mixture of <strong>[21642-98-8]4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile</strong> (5.56 g), ethyl 2-bromopropanoate (10.1 g), cesium carbonate (36.2 g) and N,N-dimethylformamide (75 mL) was stirred at 50°C overnight. The reaction mixture was added to water, and the mixture was extracted 3 times with ethyl acetate. The extracts were combined, washed with water and then saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography (ethyl acetate/hexane). The obtained solid was washed with ethyl acetate/diisopropyl ether to give the title compound (6.12 g). MS (ESI+): [M+H]+ 250.8.
  • 8
  • [ 2105-96-6 ]
  • [ 535-11-5 ]
  • ethyl 2-(4-fluoro-3-nitrophenoxy)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 20 - 60℃; for 2h; <strong>[2105-96-6]4-<strong>[2105-96-6]fluoro-3-nitrophenol</strong></strong> (500 mg, 3.18 mmol) was dissolved in DMF (6.365 mL) at room temperature. Cesium carbonate (1244 mg, 3.82 mmol) was added followed by racemic ethyl 2-bromopropanoate (634 mg, 3.50 mmol). The mixture was stirred at 60 °C. After 2 hours, the reaction was then diluted with water and brine (1 : 1) and extracted with EtOAc. The organics were combined, dried with sodium sulfate, filtered, and concentrated in vacuo. The resulting tan oil was dried on high vac overnight to give 58 A (tan oil, 759 mg, 2.95 mmol, 93 percent yield). LC-MS Anal. Calc'd for C11H12FNO5 257.70, Tr = 0.91 min (Method A) (Note: product does not ionize well). NMR (400 MHz, chloroform-d) delta: 7.51 (dd, J=5.8, 3.0 Hz, IH), 7.11-7.23 (m, 2H), 4.75 (q, J=6.7 Hz, IH), 4.24 (qd, J=7.1, 1.7 Hz, 2H), 1.65 (d, J=6.7 Hz, 3H), 1.28 (t, J=7.2 Hz, 3H)
  • 9
  • [ 76205-19-1 ]
  • [ 535-11-5 ]
  • ethyl 2-(1-(4-chlorophenyl)-3-pyrazolyloxy)propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 5h; General procedure: The mixture of ethyl 2-bromopropanoate (11.00, 60.0 mmol), B/B? (9.93 g, 50.0 mmol) and potassium carbonate (5.60 g, 40.0 mmol) in N,N-dimethylformamide (DMF; 100 mL) was stirred at 100 C for about 5 h. After completion of the reaction (TLC), the reaction mixture was filtered. The filtrate was evaporated in vacuum to remove DMF and the residue was dissolved in ethyl acetate (50 mL). The organic phase was washed with water (20 mL), evaporated, and the crude product was further purified by recrystallization from ethanol to obtain D1: 12.06 g, yield 81.0%. White solid, m.p. 77-79 C. 1H NMR (300 MHz, CDCl3, 25 C, TMS): delta (ppm) 7.69 (d, J=3.0 Hz, 1H, pyrazol-5-H), 7.48 (d, J=8.7 Hz, 2H, 4-Cl-Ph-2,6-2H), 7.33 (d, J=8.7 Hz, 2H, 4-Cl-Ph-3,5-2H), 5.88 (d, J=2.7 Hz, 1H, pyrazol-4-H), 5.14 (q, J=6.9 Hz, 1H, CH), 4.23 (q, J=7.2 Hz, 2H, CH2), 1.63 (d, J=6.9 Hz, 3H, CH3), 1.26 (t, J=7.2 Hz, 3H, CH3); 13C NMR (75 MHz, CDCl3, 25 C, TMS): delta (ppm) 172.1, 163.0, 138.4, 130.4, 129.2, 127.6, 118.5, 94.5, 72.9, 61.0, 17.9, 14.1; MS (ESI+) Calcd for C14H15ClN2O3 (M+H)+, m/z 295.08, found, 295.1; Anal. Calcd for C14H15ClN2O3: C, 57.05, H, 5.13, N, 9.50, found, C, 57.00, H, 5.12, N, 9.52%.
81% With potassium carbonate; In N,N-dimethyl-formamide; at 90 - 100℃; for 5h; 1-(4-chlorophenyl)-3-pyrazol9.9g (60mmol),Ethyl 2-bromopropionate11.0 g (60 mmol),Potassium carbonate 5.6g (40mmol)And 100 ml of N,N-dimethylformamide was put into a 250 mL three-neck bottle.The temperature was raised to 90 to 100 C and maintained for 5 hours.Thin layer chromatography (TLC) followed the progress of the reaction (n-hexane / ethyl acetate = 4:1). After the conversion of 1-(4-chlorophenyl)-3-pyrazol was completed, the material was filtered to remove the salt, and the filter cake was washed with 20 ml of fresh N,N-dimethylformamide. The filtrate was combined, and the solvent was removed by evaporation under reduced pressure. The residue was washed with 50 g of ethyl acetate and 20 g of water, and the oil phase was distilled under reduced pressure to remove solvent. The residue was recrystallized from ethanol,A solid of 12.0 g was obtained in a yield of 81.0% (based on 1-(4-chlorophenyl)-3-pyrazol).
81% With potassium carbonate; In N,N-dimethyl-formamide; at 90 - 100℃; for 5h; 9.93 g (50 mmol) of <strong>[76205-19-1]1-(4-chlorophenyl)-3-pyrazolyl-ol</strong>, 11.00 g (60 mmol) of ethyl 2-bromopropionate, 5.60 g (40 mol) of potassium carbonate, and100 ml of N,N-dimethylformamide was placed in a 250 mL three-necked flask, and the temperature was raised to 90 to 100 C for 5 hours. Thin layer chromatography (TLC) followed the progress of the reaction (n-hexane / ethyl acetate = 4:1). After the conversion of <strong>[76205-19-1]1-(4-chlorophenyl)-3-pyrazolyl-ol</strong> was completed, the material was filtered to remove the salt and the filter cake was washed with 20 ml of fresh N,N-dimethylformamide. The filtrate was combined, and the solvent was removed by evaporation under reduced pressure. The residue was dissolved in 50 mL of ethyl acetate, washed with water, an oil phase was distilled under reduced pressure. The residue was recrystallized from ethanol to give a white solid 12.06 g. Yield 81.0% (based on <strong>[76205-19-1]1-(4-chlorophenyl)-3-pyrazolyl-ol</strong>).
  • 10
  • [ 7343-34-2 ]
  • [ 535-11-5 ]
  • ethyl 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In acetonitrile; at 20 - 25℃; for 16h; To a stirred solution of Compound 1g in ACN (100 ml) were added Cs2CO3 (125.6 g, 386.15 mmol) and ethyl 2-bromopropanoate (39.43 ml, 283.15 mmol) at 25° C. The mixture was stirred for 16 h at room temperature, The progress of the reaction was monitored by TLC (5percent MeOH in DCM, Rf=0.5, PMA active). After completion of the reaction, the reaction mixture was filtered and washed with EtOAc (300 ml). The filtrate was washed with water (2×200 ml), brine (2×200 ml). The organic layer was dried over anhydrous sodium sulfate and concentrated to obtain 35 g crude product. The crude product was purified by normal phase column chromatography using silica (100-200 mesh), eluting with 2percent MeOH in DCM. The collected fractions were evaporated to obtain Compound 2g (30 g, 59.17percent) as a pale yellow liquid. The desired isomer was confirmed by NOE analysis. 1H NMR (400 MHz, DMSO-d6) delta ppm: 5.22-5.34 (m, 1H), 4.03-4.18 (m, 2H), 2.32 (s, 3H), 2.16 (s, 3H), 1.60 (d, J=7.23 Hz, 3H), 1.06-1.19 (m, 3H); LCMS: 75.07percent (198.17, M+H), RT=1.18 min.
  • 11
  • [ 25602-68-0 ]
  • [ 535-11-5 ]
  • [ 87935-29-3 ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine; In acetonitrile; at 20℃; At room temperature, to nortropin hydrochloride(8.1g, 50.0mmol)And TEA (20.0g, 200.0mmol)100mL MeCNEthyl 2-bromoacetate (10.0 g, 55.0 mmol) was added to the solution.The reaction was stirred at room temperature overnight.TLC showed the reaction was completed.The reaction system is poured into 500 mL of water.Extract with EA (200 mL x 3).The organic phase is washed twice with saturated brine.Dry anhydrous Na2SO4 and concentrate under reduced pressure to give 9.8 g(yield: 87percent) of the target compound,It is a light yellow oil.
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