CAS RN: 1449131-17-2
(S)-2-(4-Chlorophenyl)-3-(isopropylaMino)propanoic acid 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.20250101 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1449131-17-2
- Purity/Analytical Methods: >99.0%
1449131-17-2 / (2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoic acid;hydrochloride
Basic Information
CAS
1449131-17-2
Multi CAS
No
Molecular Formula
C12H17Cl2NO2
Molecular Weight
278.170000
Exact Mass
277.063634
SMILES
CC(C)NC[C@H](C1=CC=C(C=C1)Cl)C(=O)O.Cl
InChI
InChI=1S/C12H16ClNO2.ClH/c1-8(2)14-7-11(12(15)16)9-3-5-10(13)6-4-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H/t11-;/m1./s1
InChIKey
OIAUGYAYLIUNEB-RFVHGSKJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.22
TPSA
49.33
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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