CAS RN: 1391571-15-5
(S)-Methyl 2-amino-3-(2,4-dimethylphenyl)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.20250711 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS901660
1391571-15-5 / methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate;hydrochloride
Basic Information
CAS
1391571-15-5
Multi CAS
No
Molecular Formula
C12H18ClNO2
Molecular Weight
243.730000
Exact Mass
243.102607
SMILES
CC1=CC(=C(C=C1)C[C@@H](C(=O)OC)N)C.Cl
InChI
InChI=1S/C12H17NO2.ClH/c1-8-4-5-10(9(2)6-8)7-11(13)12(14)15-3;/h4-6,11H,7,13H2,1-3H3;1H/t11-;/m0./s1
InChIKey
CRGIWBPGJAHRNL-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.86
TPSA
52.32
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.95
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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