![CAS 1391403-29-4 (2R)-2-AMINO-2-[4-(TRIFLUOROMETHOXY)PHENYL]ETHAN-1-OL HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391403-29-4.gif)
CAS RN: 1391403-29-4
(2R)-2-AMINO-2-[4-(TRIFLUOROMETHOXY)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.20250828 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391403-29-4
- Purity/Analytical Methods: >99.0%
1391403-29-4 / (2R)-2-amino-2-[4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
Basic Information
CAS
1391403-29-4
Multi CAS
No
Molecular Formula
C9H11ClF3NO2
Molecular Weight
257.640000
Exact Mass
257.043041
SMILES
C1=CC(=CC=C1[C@H](CO)N)OC(F)(F)F.Cl
InChI
InChI=1S/C9H10F3NO2.ClH/c10-9(11,12)15-7-3-1-6(2-4-7)8(13)5-14;/h1-4,8,14H,5,13H2;1H/t8-;/m0./s1
InChIKey
IGMWZYNHDCHAKD-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.39
TPSA
55.48
LogP / Solubility
WLOGP
2
MLOGP
1.77
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.87
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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