CAS RN: 1391562-07-4
Benzeneacetic acid, α-amino-2-methoxy-, methyl ester, hydrochloride (1:1), (αS)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250410 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391562-07-4
- Purity/Analytical Methods: >99.0%
1391562-07-4 / methyl (2S)-2-amino-2-(2-methoxyphenyl)acetate;hydrochloride
Basic Information
CAS
1391562-07-4
Multi CAS
No
Molecular Formula
C10H14ClNO3
Molecular Weight
231.670000
Exact Mass
231.066221
SMILES
COC1=CC=CC=C1[C@@H](C(=O)OC)N.Cl
InChI
InChI=1S/C10H13NO3.ClH/c1-13-8-6-4-3-5-7(8)9(11)10(12)14-2;/h3-6,9H,11H2,1-2H3;1H/t9-;/m0./s1
InChIKey
YBOUHTKZENBWOM-FVGYRXGTSA-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
1
Molar refractivity
59.19
TPSA
61.55
LogP / Solubility
WLOGP
1.29
MLOGP
1.14
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.22
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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