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Chemical Structure| 31938-07-5 Chemical Structure| 31938-07-5

Structure of 31938-07-5

Chemical Structure| 31938-07-5

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CAS No.: 31938-07-5

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Product Details of [ 31938-07-5 ]

CAS No. :31938-07-5
Formula : C8H6BrN
M.W : 196.04
SMILES Code : C1=C(C=CC=C1Br)CC#N
MDL No. :MFCD00001906
InChI Key :UUZYFBXKWIQKTF-UHFFFAOYSA-N
Pubchem ID :36023

Safety of [ 31938-07-5 ]

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

Computational Chemistry of [ 31938-07-5 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

23.79 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.89
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-2.98
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.52
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.52
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.81
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.35

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.44
Solubility 545.0 mg/ml ; 2.78 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

3.04
Solubility 216000.0 mg/ml ; 1100.0 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.74
Solubility 0.0353 mg/ml ; 0.00018 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-9.61 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 3.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.35

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

  • 1
  • [ 31938-07-5 ]
  • [ 364793-86-2 ]
  • 2
  • [ 31938-07-5 ]
  • [ 124840-61-5 ]
  • 3
  • [ 31938-07-5 ]
  • [ 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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