![CAS 2061996-73-2 (2R)-2-AMINO-2-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2061996-73-2.png)
CAS RN: 2061996-73-2
(2R)-2-AMINO-2-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL HCL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250124 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-73-2
- Purity/Analytical Methods: >99.0%
2061996-73-2 / (2R)-2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
Basic Information
CAS
2061996-73-2
Multi CAS
No
Molecular Formula
C9H10Cl2F3NO
Molecular Weight
276.080000
Exact Mass
275.009154
SMILES
C1=CC(=C(C=C1[C@H](CO)N)C(F)(F)F)Cl.Cl
InChI
InChI=1S/C9H9ClF3NO.ClH/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13;/h1-3,8,15H,4,14H2;1H/t8-;/m0./s1
InChIKey
XPQKDXIKGYSXEY-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.72
TPSA
46.25
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.44
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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