CAS RN: 2097958-05-7
(R)-3-Amino-3-(3,4-dichlorophenyl)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.20250729 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2097958-05-7
- Purity/Analytical Methods: >99.0%
2097958-05-7 / (3R)-3-amino-3-(3,4-dichlorophenyl)propanoic acid;hydrochloride
Basic Information
CAS
2097958-05-7
Multi CAS
No
Molecular Formula
C9H10Cl3NO2
Molecular Weight
270.500000
Exact Mass
268.977712
SMILES
C1=CC(=C(C=C1[C@@H](CC(=O)O)N)Cl)Cl.Cl
InChI
InChI=1S/C9H9Cl2NO2.ClH/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m1./s1
InChIKey
MXVMZTUYNYCRDW-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.89
TPSA
63.32
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-2.32
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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