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[ CAS No. 156001-51-3 ] {[proInfo.proName]}

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Chemical Structure| 156001-51-3
Chemical Structure| 156001-51-3
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Product Details of [ 156001-51-3 ]

CAS No. :156001-51-3 MDL No. :MFCD08061920
Formula : C8H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :WNVUTFDOGUGEIS-UHFFFAOYSA-N
M.W : 196.04 Pubchem ID :12994004
Synonyms :

Calculated chemistry of [ 156001-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.82
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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.124 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.275 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0368 mg/ml ; 0.000188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 156001-51-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 156001-51-3 ]

* 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 [ 156001-51-3 ]

[ 156001-51-3 ] Synthesis Path-Downstream   1~2

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  • [ 50670-64-9 ]
  • [ 156001-51-3 ]
YieldReaction ConditionsOperation in experiment
77% Example 22 5-Bromo-2-methylbenzonitrile Water (13.5 mL), HBr (74%, 14.4 mL) and <strong>[50670-64-9]5-amino-2-methylbenzonitrile</strong> (2.0 g, 15.1 mmol) dissolved in water (24 mL) was added to a flask and heated to 50 C. for 20 min. Then the mixture was cooled to 0~5 C., and a solution of NaNO2 (1.2 g, 17.4 mmol) in water was added. The reaction mixture was stirred for 10 min at 0~5 C., then was warmed to 40 C. A solution of CuBr (6.5 g, 45.1 mmol) in water (36 mL) and HBr (7.2 mL) was added to the mixture, and refluxed for 2 h. The mixture was extracted with AcOEt, and the organic layer was washed by saturated NaHCO3 solution and brine, and dried over Na2SO4. The crude product was purified by flask chromatograph (PE:EA=50:1), obtaining 2.3 g of 5-bromo-2-methylbenzonitrile as a white solid (yield: 77%). 1H NMR (400 MHz, CDCl3) delta 7.72 (s, 1H), 7.59 (d, J=8.0 Hz, 1H), 7.19 (d, J=8.0 Hz, 1H), 2.51 (s, 3H).
77% Example 22 5-Bromo-2-methylbenzonitrile Water (13.5 mL), HBr (74%, 14.4 mL) and <strong>[50670-64-9]5-amino-2-methylbenzonitrile</strong> (2.0 g, 15.1 mmol) dissolved in water (24 mL) was added to a flask and heated to 50 C. for 20 min. Then the mixture was cooled to 0~5 C., and a solution of NaNO2 (1.2 g, 17.4 mmol) in water was added. The reaction mixture was stirred for 10 min at 0~5 C., then was warmed to 40 C. A solution of CuBr (6.5 g, 45.1 mmol) in water (36 mL) and HBr (7.2 mL) was added to the mixture, and refluxed for 2 h. The mixture was extracted with AcOEt, and the organic layer was washed by saturated NaHCO3 solution and brine, and dried over Na2SO4. The crude product was purified by flask chomatograph (PE:EA=50:1), obtaining 2.3 g of 5-bromo-2-methylbenzonitrile as a white solid (yield: 77%). 1H NMR (400 MHz, CDCl3) delta 7.72 (s, 1H), 7.59 (d, J=8.0 Hz, 1H), 7.19 (d, J=8.0 Hz, 1H), 2.51 (s, 3H).
77% Example 25 5-Bromo-2-methylbenzonitrile Keep the solution of <strong>[50670-64-9]5-amino-2-methylbenzonitrile</strong> (2.0 g, 15.1 mmol) dissolved in water (24 mL) and HBr (74%, 14.4 mL) stirring for 20 min, then the mixture was cooled to 0~5 C., and the solution of NaNO2 (1.2 g, 17.4 mmol) in water (13.5 mL) was added. The reaction mixture was stirred for 10 min at 0~5 C., then was warmed to 40 C. A solution of CuBr (6.5 g, 45.1 mmol) in water (36 mL) and HBr (7.2 mL) was added to the mixture, and it was stirred for 2 h. The mixture was extracted with AcOEt, and the organic layer was washed with saturated NaHCO3 solution, brine, and dried over Na2SO4. The crude product was purified by flask chromatograph (PE:EA=50:1), obtaining 2.3 g of 5-bromo-2-methylbenzonitrile as a white solid (Yield: 77%). 1H NMR (400 MHz, CDCl3): delta 7.72 (s, 1H), 7.59 (d, J=8.0 Hz, 1H), 7.19 (d, J=8.0 Hz, 1H), 2.51 (s, 3H).
77% With sulfuric acid; hydrogen bromide; copper(I) bromide; sodium nitrite; In water; acetic acid; at 16 - 40℃; for 0.75h; Step 3: 5-Bromo-2-methylbenzonitrile: Conc. sulfuric acid (60 mL) is added to sodium nitrite (5.75 g, 83.4 mmol). The temperature rises to 70C and solution is effected. After cooling to 20-40C, the above solution is added dropwise to a mechanically stirred solution of 5-amino- 2-methylbenzonitrile (10.0 g, 75.8 mmol) in acetic acid (150 mL). The temperature is maintained at 20-40C throughout the addition. The reaction mixture is cooled to 16-20C and a solution of cuprous bromide (24 g, 167 mmol) in conc. hydrobromic acid (150 mL) is added keeping the temperature between 16-20C. After 45 min, the reaction mixture is poured onto ice (500 g) and the solids are collected by filtration then dissolved in dichloromethane (600 mL), washed with brine, dried, filtered and concentrated to give 5-bromo-2-methylbenzonitrile (see also, Dressler, J. et al. EP 0 594 019) (11.5 g, 77%) as a brown solid. 1H NMR (CDC13, 8 ppm) : 7.72 (lH, s), 7.60 (1H, dd), 7.20 (1H, dd), 2.50 (3H, s).
77% Example 22 5-Bromo-2-methylbenzonitrileWater (13.5 mL), HBr (74%, 14.4 mL) and <strong>[50670-64-9]5-amino-2-methylbenzonitrile</strong> (2.0 g, 15.1 mmol) dissolved in water (24 mL) was added to a flask and heated to 50 C for for 20 min. Then the mixture was cooled to 0-5 0C, and a solution OfNaNO2 (1.2 g, 17.4 mmol) in water was added. The reaction mixture was stirred for 10 min at 0-5 C, then was warmed to 40 C. A solution of CuBr (6.5 g, 45.1 mmol) in water (36 mL) and HBr (7.2 mL) was added to the mixture, and refluxed for 2 h. The mixture was extracted with AcOEt, and the organic layer was washed by saturated NaHCtheta3 solution and brine, and dried over Na2SOphi The crude product was purified by flask chomatograph (PE:EA=50: 1), obtaining 2.3 g of 5-bromo-2-methylbenzonitrile as a white solid (yield: 77%). 1H NMR (400 MHz, CDCl3) delta 7.72 (s, 1 H), 7.59 (d, J=8.0 Hz, 1 H), 7.19 (d, J=8.0 Hz, 1 H), 2.51 (s, 3 H).

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  • [ 939-83-3 ]
  • [ 156001-51-3 ]
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