![CAS 1391449-79-8 (2S)-2-AMINO-2-[2-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391449-79-8.gif)
CAS RN: 1391449-79-8
(2S)-2-AMINO-2-[2-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL 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.20251201 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391449-79-8
- Purity/Analytical Methods: >99.0%
1391449-79-8 / (2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;hydrochloride
Basic Information
CAS
1391449-79-8
Multi CAS
No
Molecular Formula
C9H11ClF3NO
Molecular Weight
241.640000
Exact Mass
241.048126
SMILES
C1=CC=C(C(=C1)[C@@H](CO)N)C(F)(F)F.Cl
InChI
InChI=1S/C9H10F3NO.ClH/c10-9(11,12)7-4-2-1-3-6(7)8(13)5-14;/h1-4,8,14H,5,13H2;1H/t8-;/m1./s1
InChIKey
JUXQXTXFIYNYJE-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.71
TPSA
46.25
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.69
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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