CAS RN: 213018-92-9
(S)-(+)-2-CHLOROPHENYLGLYCINE METHYL ESTER HYDROCHLORIDE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260120 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS213018-92-9
- Purity/Analytical Methods: >99.0%
213018-92-9 / methyl (2S)-2-amino-2-(2-chlorophenyl)acetate;hydrochloride
Basic Information
CAS
213018-92-9
Multi CAS
No
Molecular Formula
C9H11Cl2NO2
Molecular Weight
236.090000
Exact Mass
235.016684
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N.Cl
InChI
InChI=1S/C9H10ClNO2.ClH/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;/h2-5,8H,11H2,1H3;1H/t8-;/m0./s1
InChIKey
SUUNIMMHDPICBD-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.64
TPSA
52.32
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.79
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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