CAS RN: 1391398-83-6
METHYL (3S)-3-AMINO-3-(2-METHOXYPHENYL)PROPANOATE 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.20260405 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391398-83-6
- Purity/Analytical Methods: >99.0%
1391398-83-6 / methyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
Basic Information
CAS
1391398-83-6
Multi CAS
No
Molecular Formula
C11H16ClNO3
Molecular Weight
245.700000
Exact Mass
245.081871
SMILES
COC1=CC=CC=C1[C@H](CC(=O)OC)N.Cl
InChI
InChI=1S/C11H15NO3.ClH/c1-14-10-6-4-3-5-8(10)9(12)7-11(13)15-2;/h3-6,9H,7,12H2,1-2H3;1H/t9-;/m0./s1
InChIKey
RQROSGBYFAHSDJ-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.8
TPSA
61.55
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.68
Consensus LogP
1.61
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-3.03
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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