CAS RN: 1391384-65-8
(S)-3-(1-Amino-2,2,2-trifluoroethyl)benzoic acid hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250805 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391384-65-8
- Purity/Analytical Methods: >99.0%
1391384-65-8 / 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoic acid;hydrochloride
Basic Information
CAS
1391384-65-8
Multi CAS
No
Molecular Formula
C9H9ClF3NO2
Molecular Weight
255.620000
Exact Mass
255.027391
SMILES
C1=CC(=CC(=C1)C(=O)O)[C@@H](C(F)(F)F)N.Cl
InChI
InChI=1S/C9H8F3NO2.ClH/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15;/h1-4,7H,13H2,(H,14,15);1H/t7-;/m0./s1
InChIKey
PGVLYBVVIMPTQZ-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.63
TPSA
63.32
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.37
Consensus LogP
2.28
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.6
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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