CAS RN: 331847-11-1
(S)-3-AMino-4-(2,4-dichlorophenyl)-butyric acid-HCl
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.20260210 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS331847-11-1
- Purity/Analytical Methods: >99.0%
331847-11-1 / (3S)-3-amino-4-(2,4-dichlorophenyl)butanoic acid;hydrochloride
Basic Information
CAS
331847-11-1
Multi CAS
Yes
Molecular Formula
C10H12CL3NO2
Molecular Weight
284.600000
Exact Mass
282.993362
InChI
InChI=1S/C10H11Cl2NO2.ClH/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15;/h1-2,4,8H,3,5,13H2,(H,14,15);1H/t8-;/m0./s1
InChIKey
JNGZEMBEPQATGG-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.64
TPSA
63.32
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.76
Consensus LogP
2.65
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.5
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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