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[ CAS No. 162744-60-7 ] {[proInfo.proName]}

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Chemical Structure| 162744-60-7
Chemical Structure| 162744-60-7
Structure of 162744-60-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 162744-60-7 ]

CAS No. :162744-60-7 MDL No. :MFCD03094462
Formula : C7H4Br2F2 Boiling Point : -
Linear Structure Formula :- InChI Key :VSKMLLGUWKLTQV-UHFFFAOYSA-N
M.W : 285.91 Pubchem ID :2773305
Synonyms :

Calculated chemistry of [ 162744-60-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.89
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 4.35
Consensus Log Po/w : 3.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0241 mg/ml ; 0.0000845 mol/l
Class : Moderately soluble
Log S (Ali) : -3.05
Solubility : 0.256 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.06
Solubility : 0.00249 mg/ml ; 0.00000871 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 162744-60-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 162744-60-7 ]

* 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 [ 162744-60-7 ]

[ 162744-60-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 162744-60-7 ]
  • [ 205383-87-5 ]
  • [ 1426689-26-0 ]
  • 2
  • [ 773837-37-9 ]
  • [ 162744-60-7 ]
  • [ 537033-52-6 ]
YieldReaction ConditionsOperation in experiment
52% In dimethyl sulfoxide; at 23℃; for 3h; To a mixture of potassium cyanide (0.55 g, 8.4 mmol) in dimethyl sulfoxide (10 mL) at 23 C was slowly added 5-bromo-2-(bromomethyl)-l,3-difluorobenzene (2 g, 7.0 mmol), and the reaction mixture was stirred for 3 h. The reaction mixture was poured into saturated aqueous sodium chloride (100 mL) and was extracted with ether (3 xlOO mL). The combined organic layers were washed with saturated aq sodium chloride (3 x 50 mL), dried over anhydrous sodium sulfate, and concentrated to dryness. Purification of the residue by flash chromatography (0-100% ethyl acetate/hexanes) afforded the title product (0.84 g, 52%). 1H NMR (400 MHz, DMSO-d6) δ ppm 4.04 (s, 2 H) 7.60 - 7.62 (m, 1 H) 7.62 - 7.65 (m, 1 H).
  • 3
  • potassium cyanide [ No CAS ]
  • [ 162744-60-7 ]
  • [ 537033-52-6 ]
YieldReaction ConditionsOperation in experiment
89% In ethanol; at 60℃; for 2h; 5-bromo-2-bromomethyl-1,3-difluorobenzene (1.1 g, 3.85 mmol) was dissolved in 6 mL of ethanol and 2 mLof water. KCN (0.268 g, 4.12 mmol) was added thereto and heated to 60C, and the mixture was stirred for 2 hours.After addition of water, the reaction solution was extracted with EtOAc. The organic layer was separated, dried withMgSO4 and purified by column chromatography to obtain the title compound (0.8 g, 89%).1H-NMR (CDCl3) δ 7.17 (2H, m), 3.69 (2H, s).
45.9% In N,N-dimethyl-formamide; at 25℃; for 16h; To a solution of 5-bromo-2-(bromomethyl)-1,3-difluorobenzene (1.6 g, 5.60 mmol) in DMF (20 mL) was added KCN (0.401 g, 6.16 mmol). The resulting mixture was stirred at 25 C. for 16 h. The mixture was dissolved in H2O (50 mL) and extracted by EA (50 mL). The organic layer was dried over Na2SO4, filtered and concentrated. The crude material was purified by silica column chromatography (PE/EA=3/1) to yield a white solid of 2-(4-bromo-2,6-difluorophenyl)acetonitrile (1.1 g, 2.57 mmol, 45.9% yield): 1H NMR (400 MHz, CD3OD) δ 7.39-7.36 (m, 2H), 3.89 (s, 2H).
45.9% In N,N-dimethyl-formamide; at 25℃; for 16h; To a solution of 5 -bromo-2-(bromomethyl)- 1,3-difluorobenzene (1.6 g, 5.60 mmol) in DMF (20 mL) was added KCN (0.401 g, 6.16 mmol). The resulting mixture was stirred at 25 C for 16 h. The mixture was dissolved in H20 (50 mL) and extracted by EA (50 mL). The organic layer was dried over NaaSOzi, filtered and concentrated. The crude material was purified by silica column chromatography (PE/EA = 3/1) to yield a white solid of 2-(4-bromo-2,6- difluorophenyl)acetonitrile (1.1 g, 2.57 mmol, 45.9% yield): lH NMR (400 MHz, CD3OD) δ 7.39- 7.36 (m, 2H), 3.89 (s, 2H).
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