CAS RN: 2097958-02-4
METHYL (3R)-3-AMINO-3-(3,4-DICHLOROPHENYL)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.20250501 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2097958-02-4
- Purity/Analytical Methods: >99.0%
2097958-02-4 / methyl (3R)-3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
Basic Information
CAS
2097958-02-4
Multi CAS
No
Molecular Formula
C10H12Cl3NO2
Molecular Weight
284.600000
Exact Mass
282.993362
SMILES
COC(=O)C[C@H](C1=CC(=C(C=C1)Cl)Cl)N.Cl
InChI
InChI=1S/C10H11Cl2NO2.ClH/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m1./s1
InChIKey
DJSSFGWNYRSXFO-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.27
TPSA
52.32
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.98
Consensus LogP
2.86
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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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