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[ CAS No. 177976-49-7 ] {[proInfo.proName]}

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Chemical Structure| 177976-49-7
Chemical Structure| 177976-49-7
Structure of 177976-49-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 177976-49-7 ]

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Product Details of [ 177976-49-7 ]

CAS No. :177976-49-7 MDL No. :MFCD00270124
Formula : C13H13N Boiling Point : -
Linear Structure Formula :- InChI Key :WKHABRRJMGVELW-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :2760368
Synonyms :
Chemical Name :[1,1'-Biphenyl]-3-ylmethanamine

Calculated chemistry of [ 177976-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.55
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0719 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.0977 mg/ml ; 0.000533 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00201 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 177976-49-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3259
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 177976-49-7 ]

* 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 [ 177976-49-7 ]

[ 177976-49-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 14704-31-5 ]
  • [ 177976-49-7 ]
  • 2
  • [ 24973-50-0 ]
  • [ 177976-49-7 ]
YieldReaction ConditionsOperation in experiment
63% Preparation Example 5. C-Biphenyl-3-yl-methylamine To a solution of 3-cyanophenylboronic acid (1.0g, 6.81 mmol) and bromobenzene (1.07g, 6.81mmol) in N,N-dimethylformamide (100mL) were added tetrakis(triphenylphosphine)palladium(0) (0.393g, 0.341 mmol) and cesium carbonate (2.77g, 8.51mmol) under nitrogen atmosphere, and the mixture was stirred for 4 hours under reflux. The reaction mixture was allowed to room temperature, ethyl acetate and water were added for partitioning, the organic layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was evaporated, the residue was purified by silica gel column chromatography (hexane : ethyl acetate = 10 : 1), and <strong>[24973-50-0]biphenyl-3-carbonitrile</strong> (821 mg, 67%) was obtained as a yellow solid. Next, a solution of the resulting <strong>[24973-50-0]biphenyl-3-carbonitrile</strong> (821 mg, 4.58mmol) in tetrahydrofuran (5mL) was added to a solution of lithium aluminum hydride (0.435g, 11.5mmol) in tetrahydrofuran (5mL) that had been cooled on an ice bath, and the solution was stirred for 6 hours at room temperature. The reaction solution was cooled on an ice bath, a mixture solution of methanol and water (9:1) was added thereto, an aqueous solution of saturated ammonium chloride was further added, filtration was carried out through Celite pad and insoluble matter was removed. The filtrate was partitioned, the organic layer was dried over anhydrous magnesium sulfate, and the title compound (527mg, 63%) was obtained as a brown oil. This was used in the next reaction without further purification.
63% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 6h; To a solution of 3-cyanophenylboronic acid (1.0g, 6.81 mmol) and bromobenzene (1.07g, 6.81mmol) in N,N-dimethylformamide (100mL) were added tetrakis(triphenylphosphine)palladium(0) (0.393g, 0.341 mmol) and cesium carbonate (2.77g, 8.51mmol) under nitrogen atmosphere, and the mixture was stirred for 4 hours under reflux. The reaction mixture was allowed to room temperature, ethyl acetate and water were added for partitioning, the organic layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was evaporated, the residue was purified by silica gel column chromatography (hexane : ethyl acetate = 10 : 1), and <strong>[24973-50-0]biphenyl-3-carbonitrile</strong> (821 mg, 67%) was obtained as a yellow solid. Next, a solution of the resulting <strong>[24973-50-0]biphenyl-3-carbonitrile</strong> (821mg, 4.58mmol) in tetrahydrofuran (5mL) was added to a solution of lithium aluminum hydride (0.435g, 11.5mmol) in tetrahydrofuran (5mL) that had been cooled on an ice bath, and the solution was stirred for 6 hours at room temperature. The reaction solution was cooled on an ice bath, a mixture solution of methanol and water (9:1) was added thereto, an aqueous solution of saturated ammonium chloride was further added, filtration was carried out through Celite pad and insoluble matter was removed. The filtrate was partitioned, the organic layer was dried over anhydrous magnesium sulfate, and the title compound (527mg, 63%) was obtained as a brown oil. This was used in the next reaction without further purification.
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