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[ CAS No. 131-57-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131-57-7
Chemical Structure| 131-57-7
Chemical Structure| 131-57-7
Structure of 131-57-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131-57-7 ]

CAS No. :131-57-7 MDL No. :MFCD00008387
Formula : C14H12O3 Boiling Point : -
Linear Structure Formula :C6H5COOHC6H3OCH3 InChI Key :DXGLGDHPHMLXJC-UHFFFAOYSA-N
M.W : 228.24 Pubchem ID :4632
Synonyms :
Benzophenone 3
Chemical Name :(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone

Calculated chemistry of [ 131-57-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.83
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.99
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0246 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.00789 mg/ml ; 0.0000346 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00862 mg/ml ; 0.0000378 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.8

Safety of [ 131-57-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131-57-7 ]

* 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.

  • Upstream synthesis route of [ 131-57-7 ]
  • Downstream synthetic route of [ 131-57-7 ]

[ 131-57-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 131-57-7 ]
  • [ 4065-45-6 ]
Reference: [1] Patent: US5072034, 1991, A,
[2] Patent: CN105622465, 2016, A, . Location in patent: Paragraph 0011
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