CAS RN: 7399-35-1
2-amino-2-(3-chlorophenyl)propanoic acid
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS7399-35-1
- Purity/Analytical Methods: >99.0%
7399-35-1 / 2-amino-2-(3-chlorophenyl)propanoic acid
Basic Information
CAS
7399-35-1
Multi CAS
Yes
Molecular Formula
C9H10CLNO2
Molecular Weight
199.630000
Exact Mass
199.040006
InChI
InChI=1S/C9H10ClNO2/c1-9(11,8(12)13)6-3-2-4-7(10)5-6/h2-5H,11H2,1H3,(H,12,13)
InChIKey
IPGVRQPFJILBHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.63
TPSA
63.32
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
-0.9
Consensus LogP
0.7
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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