CAS RN: 2061996-84-5
(3S)-3-AMINO-3-(5-CHLORO-3-METHOXYPHENYL)PROPANOIC ACID HYDROCHLORIDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2061996-84-5
- Purity/Analytical Methods: >99.0%
2061996-84-5 / (3S)-3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
Basic Information
CAS
2061996-84-5
Multi CAS
No
Molecular Formula
C10H13Cl2NO3
Molecular Weight
266.120000
Exact Mass
265.027249
SMILES
COC1=CC(=CC(=C1)[C@H](CC(=O)O)N)Cl.Cl
InChI
InChI=1S/C10H12ClNO3.ClH/c1-15-8-3-6(2-7(11)4-8)9(12)5-10(13)14;/h2-4,9H,5,12H2,1H3,(H,13,14);1H/t9-;/m0./s1
InChIKey
UNSVDYBHADSVOU-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.43
TPSA
72.55
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.75
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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