CAS RN: 5730-77-8
4-(2-Aminophenyl)benzoic acid
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS5730-77-8
- Purity/Analytical Methods: >99.0%
5730-77-8 / 4-(2-aminophenyl)benzoic acid
Basic Information
CAS
5730-77-8
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
InChI
InChI=1S/C13H11NO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
WHEDDMZOIILSJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.25
TPSA
63.32
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.15
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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- CAS RN: 5731-15-7
- Product Code: starshine_CAS5731-15-7
- Purity/Analytical method: >99.0%
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