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[ CAS No. 31938-07-5 ] {[proInfo.proName]}

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Chemical Structure| 31938-07-5
Chemical Structure| 31938-07-5
Structure of 31938-07-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31938-07-5 ]

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Product Details of [ 31938-07-5 ]

CAS No. :31938-07-5 MDL No. :MFCD00001906
Formula : C8H6BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :UUZYFBXKWIQKTF-UHFFFAOYSA-N
M.W : 196.04 Pubchem ID :36023
Synonyms :

Calculated chemistry of [ 31938-07-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.66
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : -2.98
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.44
Solubility : 545.0 mg/ml ; 2.78 mol/l
Class : Highly soluble
Log S (Ali) : 3.04
Solubility : 216000.0 mg/ml ; 1100.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0353 mg/ml ; 0.00018 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 31938-07-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31938-07-5 ]

* 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 [ 31938-07-5 ]

[ 31938-07-5 ] Synthesis Path-Downstream   1~4

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  • 2
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  • 3
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  • [ 60312-83-6 ]
YieldReaction ConditionsOperation in experiment
60% With sodium percarbonate; In water; acetone; at 60℃; A solution of 3-bromophenylacetonitrile (1.0 g, 5.10 MMOL) in acetone (25 mL) and water (15 mL) was treated with sodium percarbonate. The reaction was stirred at 60 C overnight. The organic solvent was removed at reduced pressure and the residue was diluted with ethyl acetate and water. The layers were separated and the organic was washed with brine and dried over magnesium sulfate. The solvent was removed at reduced pressure and the residue was washed with diethyl ether-hexanes (1/1, v/v) to afford 0.65 g of product (60%) as a white SOLID. RF= 0.18 (silica, ethyl acetate: hexanes, 3: 2) ;'H-NMR (DMSO-d6) 8 7.50 (bs, 1H), 7.46 to 7.39 (m, 2H), 7.26 to 7.22 (m, 2H), 6.93 (BS, 1 H), 3.37 (s, 2H).
60% With sodium percarbonate; In water; acetone; at 60℃; Example 21; Method H-14; Preparation of 2-(3-bromo->henvl)-acetamide; A solution of 3-bromophenylacetonitrile (1.0 g, 5.10 mmol) in acetone (25 mL) and water (15 mL) was treated with sodium percarbonate. The reaction was stirred at 60 C overnight. The organic solvent was removed at reduced pressure and the residue was diluted with ethyl acetate and water. The layers were separated and the organic was washed with brine and dried over magnesium sulfate. The solvent was removed at reduced pressure and the residue was washed with diethyl ether-hexanes (1/1, v/v) to afford 0.65 g of product (60%) as a white solid. Rf= 0.18 (silica, ethyl acetate: hexanes, 3: 2) ; 1H-NMR (DMSO-d6) 6 7.50 (bs, 1 H), 7.46 to 7.39 (m, 2H), 7.26 to 7.22 (m, 2H), 6.93 (bs, 1H), 3.37 (s, 2H).
60% With sodium percarbonate; In water; acetone; at 60℃; Preparation of 2-(3-bromo-phenyl)-acetamide. A solution of 3-bromophenylacetonitrile (1.0 g, 5.10 mmol) in acetone (25 mL) and water (15 mL) was treated with sodium percarbonate. The reaction was stirred at 60 0C overnight. The organic solvent was removed at reduced pressure and the residue was diluted with ethyl acetate and water. The layers were separated and the organic was washed with brine and dried over magnesium sulfate. The solvent was removed at reduced pressure and the residue was washed with diethyl ether - hexanes (1/1, v/v) to afford 0.65 g of product (60%) as a white solid. Rf = 0.18 (silica, ethyl acetate:hexanes, 3:2); 1H-NMR (DMSO-d6) 7.50 (bs, IH), 7.46 to 7.39 (m, 2H), 7.26 to 7.22 (m, 2H), 6.93 (bs, IH), 3.37 (s, 2H).
  • 4
  • [ 60312-83-6 ]
  • [ 31938-07-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; trifluoroacetic anhydride; In 1,4-dioxane; at 0 - 20℃; for 12h; Example 2 Synthesis of (3-bromophenyl)acetonitrile 2-(3-Bromophenyl)acetamide (10.0 g, 46.73 mmol) (example 1) in dry 1,4-dioxane (100 mL) was cooled to 0 C. Triethylamine (18.91 g, 187.92 mmol) was added and the reaction mixture was stirred for about 10 minutes. Trifluoroacetic anhydride (39.26 g, 186.92 mmol) was added dropwise at 0 C and the reaction mixture was stirred at room temperature for about 12 hours. The reaction mixture was poured into cold water, extracted with ethyl acetate, washed with water, dried over anhydrous sodium sulphate, filtered and the solvent evaporated under vacuum. An oily residue was obtained which was purified by column chromatography over silica gel using ethyl acetate and hexane (1:49) to afford the title compound as light yellow colored oil. Yield: 8.4 g. 1H NMR (300 MHz, CDCl3): δ 7.49-7.46 (m, 2H, Ar-H), 7.27-7.23 (m, 2H, Ar-H) and 3.73 (s, 2H, -CH2CN). Mass Spectrum (m/z, +ve ion mode): 197 [M++1]
With triethylamine; trifluoroacetic anhydride; In 1,4-dioxane; at 0 - 20℃; for 12h; 2-(3-Bromophenyl)acetamide (10.0 g, 46.73 mmol) (example 1) in dry 1,4-dioxane (100 ml) was cooled to 0 C. Triethylamine (18.91 g, 187.92 mmol) was added to it and the reaction mixture was stirred for about 10 minutes. Trifluoroacetic anhydride (39.26 g, 186.92 mmol) was added dropwise to this solution at 0 C. and then the reaction mixture was stirred at room temperature for about 12 hours. It was poured into cold water, extracted with ethyl acetate, washed with water, dried over anhydrous sodium sulphate, filtered and the solvent evaporated under vacuum. An oily residue was obtained which was purified by column chromatography over silica gel using ethyl acetate and hexane (1:49) to afford the title compound as light yellow colored oil. Yield: 8.4 g. 1H NMR (300 MHz, CDCl3): δ 7.49-7.46 (m, 2H, Ar-H), 7.27-7.23 (m, 2H, Ar-H) and 3.73 (s, 2H, -CH2CN). Mass Spectrum (m/z, +ve ion mode): 197 [M++1]
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