![CAS 656815-56-4 {4-[(2-chlorobenzyl)amino]phenyl}acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/656815-56-4.gif)
CAS RN: 656815-56-4
{4-[(2-chlorobenzyl)amino]phenyl}acetic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS656815-56-4
- Purity/Analytical Methods: >99.0%
656815-56-4 / 2-[4-[(2-chlorophenyl)methylamino]phenyl]acetic acid
Basic Information
CAS
656815-56-4
Multi CAS
No
Molecular Formula
C15H14CLNO2
Molecular Weight
275.730000
Exact Mass
275.071306
InChI
InChI=1S/C15H14ClNO2/c16-14-4-2-1-3-12(14)10-17-13-7-5-11(6-8-13)9-15(18)19/h1-8,17H,9-10H2,(H,18,19)
InChIKey
VXRROBCBHWAZEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.56
TPSA
49.33
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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