CAS RN: 23633-07-0
2-amino-3-(4-chlorophenyl)propionic acid hydrochloride
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS23633-07-0
- Purity/Analytical Methods: >99.0%
23633-07-0 / 2-amino-3-(4-chlorophenyl)propanoic acid;hydrochloride
Basic Information
CAS
23633-07-0
Multi CAS
No
Molecular Formula
C9H11Cl2NO2
Molecular Weight
236.090000
Exact Mass
235.016684
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)Cl.Cl
InChI
InChI=1S/C9H10ClNO2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
InChIKey
PFOCEDBJFKVRHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.02
TPSA
63.32
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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