CAS RN: 1170469-44-9
3′-AMINOBIPHENYL-3-CARBOXYLIC ACID HCL
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1170469-44-9
- Purity/Analytical Methods: >99.0%
1170469-44-9 / 3-(3-aminophenyl)benzoic acid;hydrochloride
3'-amino-[1,1'-biphenyl]-3-carboxylic acid hydrochloride | 3-(3-aminophenyl)benzoic acid;hydrochloride | MFCD08456987
Basic Information
CAS
1170469-44-9
Multi CAS
No
Molecular Formula
C13H12ClNO2
Molecular Weight
249.690000
Exact Mass
249.055656
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)N.Cl
InChI
InChI=1S/C13H11NO2.ClH/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16;/h1-8H,14H2,(H,15,16);1H
InChIKey
AMUTWGIPYNIMSR-UHFFFAOYSA-N
Synonyms
3'-amino-[1,1'-biphenyl]-3-carboxylic acid hydrochloride
3-(3-aminophenyl)benzoic acid;hydrochloride
MFCD08456987
3'-aminobiphenyl-3-carboxylic acid hydrochloride
[1,1'-Biphenyl]-3-carboxylic acid, 3'-amino-, hydrochloride (1:1)
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.5
TPSA
63.32
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.07
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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