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[ CAS No. 947-84-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 947-84-2
Chemical Structure| 947-84-2
Structure of 947-84-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 947-84-2 ]

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Product Details of [ 947-84-2 ]

CAS No. :947-84-2 MDL No. :MFCD00002463
Formula : C13H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ILYSAKHOYBPSPC-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :70357
Synonyms :
Chemical Name :[1,1'-Biphenyl]-2-carboxylic acid

Calculated chemistry of [ 947-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.84
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.0886 mg/ml ; 0.000447 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.092 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0101 mg/ml ; 0.0000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 947-84-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 947-84-2 ]

* 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 [ 947-84-2 ]

[ 947-84-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 947-84-2 ]
  • [ 14676-52-9 ]
  • 2
  • [ 50670-64-9 ]
  • [ 947-84-2 ]
  • N-(3-cyano-4-methylphenyl)-phenanthridin-6-one [ No CAS ]
  • 3
  • [ 50670-64-9 ]
  • [ 947-84-2 ]
  • N-(3-cyano-4-methylphenyl)-biphenyl-2-carboxamide [ No CAS ]
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