CAS RN: 1354970-81-2
(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354970-81-2
- Purity/Analytical Methods: >99.0%
1354970-81-2 / (3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid;hydrochloride
Basic Information
CAS
1354970-81-2
Multi CAS
No
Molecular Formula
C9H10ClF2NO2
Molecular Weight
237.630000
Exact Mass
237.036813
SMILES
C1=CC(=C(C=C1F)F)[C@@H](CC(=O)O)N.Cl
InChI
InChI=1S/C9H9F2NO2.ClH/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m1./s1
InChIKey
DDIRKYUVUCHBNJ-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
52.79
TPSA
63.32
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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