CAS RN: 1228568-48-6
(S)-AMINO-(3-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260314 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1228568-48-6
- Purity/Analytical Methods: >99.0%
1228568-48-6 / (2S)-2-amino-2-[3-(trifluoromethyl)phenyl]acetic acid
Basic Information
CAS
1228568-48-6
Multi CAS
No
Molecular Formula
C9H8F3NO2
Molecular Weight
219.160000
Exact Mass
219.050713
SMILES
C1=CC(=CC(=C1)C(F)(F)F)[C@@H](C(=O)O)N
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
InChIKey
SRHNOGZIXICHOU-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.01
TPSA
63.32
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
-0.8
Consensus LogP
0.86
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.79
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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