CAS RN: 1391458-97-1
(2S)-2-AMINO-2-(2,4-DIMETHYLPHENYL)ACETIC ACID HCl
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391458-97-1
- Purity/Analytical Methods: >99.0%
1391458-97-1 / (2S)-2-amino-2-(2,4-dimethylphenyl)acetic acid;hydrochloride
Basic Information
CAS
1391458-97-1
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
CC1=CC(=C(C=C1)[C@@H](C(=O)O)N)C.Cl
InChI
InChI=1S/C10H13NO2.ClH/c1-6-3-4-8(7(2)5-6)9(11)10(12)13;/h3-5,9H,11H2,1-2H3,(H,12,13);1H/t9-;/m0./s1
InChIKey
IOVKQMKNHBEQAN-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.73
TPSA
63.32
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.75
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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![CAS 1391467-74-5 (2R)-2-AMINO-2-[4-(METHYLETHYL)PHENYL]ETHAN-1-OL HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391467-74-5.gif)
![CAS 1391469-75-2 (1R)-2,2,2-TRIFLUORO-1-[3-(TRIFLUOROMETHYL)PHENYL]ETHYLAMINE HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391469-75-2.gif)