CAS RN: 177171-13-0
2′-AMINO-BIPHENYL-3-CARBOXYLIC ACID METHYL ESTER
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS177171-13-0
- Purity/Analytical Methods: >99.0%
177171-13-0 / methyl 3-(2-aminophenyl)benzoate
Basic Information
CAS
177171-13-0
Multi CAS
No
Molecular Formula
C14H13NO2
Molecular Weight
227.260000
Exact Mass
227.094629
SMILES
COC(=O)C1=CC=CC(=C1)C2=CC=CC=C2N
InChI
InChI=1S/C14H13NO2/c1-17-14(16)11-6-4-5-10(9-11)12-7-2-3-8-13(12)15/h2-9H,15H2,1H3
InChIKey
NCMXOIMDAQPPLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.63
TPSA
52.32
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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