CAS RN: 1391447-69-0
(S)-Methyl 3-(1-amino-2-hydroxyethyl)benzoate hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250803 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391447-69-0
- Purity/Analytical Methods: >99.0%
1391447-69-0 / methyl 3-[(1S)-1-amino-2-hydroxyethyl]benzoate;hydrochloride
Basic Information
CAS
1391447-69-0
Multi CAS
No
Molecular Formula
C10H14ClNO3
Molecular Weight
231.670000
Exact Mass
231.066221
SMILES
COC(=O)C1=CC=CC(=C1)[C@@H](CO)N.Cl
InChI
InChI=1S/C10H13NO3.ClH/c1-14-10(13)8-4-2-3-7(5-8)9(11)6-12;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
InChIKey
SWIJKZSHJUALNL-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.04
TPSA
72.55
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.89
Consensus LogP
0.85
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-3.5
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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