CAS RN: 2757691-63-5
Benzeneethanol, β-amino-4-(difluoromethyl)-, hydrochloride (1:1), (βS)-
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.20260619 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2757691-63-5
- Purity/Analytical Methods: >99.0%
2757691-63-5 / (2S)-2-amino-2-[4-(difluoromethyl)phenyl]ethanol;hydrochloride
Basic Information
CAS
2757691-63-5
Multi CAS
No
Molecular Formula
C9H12CLF2NO
Molecular Weight
223.650000
Exact Mass
223.057548
InChI
InChI=1S/C9H11F2NO.ClH/c10-9(11)7-3-1-6(2-4-7)8(12)5-13;/h1-4,8-9,13H,5,12H2;1H/t8-;/m1./s1
InChIKey
RZHHXFAHOYCVFJ-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.66
TPSA
46.25
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.64
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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