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[ CAS No. 91-40-7 ] {[proInfo.proName]}

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Chemical Structure| 91-40-7
Chemical Structure| 91-40-7
Structure of 91-40-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 91-40-7 ]

CAS No. :91-40-7 MDL No. :MFCD00002421
Formula : C13H11NO2 Boiling Point : -
Linear Structure Formula :C6H5NHC6H4C(O)OH InChI Key :ZWJINEZUASEZBH-UHFFFAOYSA-N
M.W : 213.23 Pubchem ID :4386
Synonyms :
Chemical Name :2-(Phenylamino)benzoic acid

Calculated chemistry of [ 91-40-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.95
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0116 mg/ml ; 0.0000542 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00165 mg/ml ; 0.00000774 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00961 mg/ml ; 0.0000451 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.7

Safety of [ 91-40-7 ]

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 [ 91-40-7 ]

* 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 [ 91-40-7 ]
  • Downstream synthetic route of [ 91-40-7 ]

[ 91-40-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91-40-7 ]
  • [ 1333316-35-0 ]
Reference: [1] Patent: WO2014/165307, 2014, A2,
[2] Patent: US2018/166636, 2018, A1,
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