CAS RN: 1269935-50-3
(2S)-2-AMINO-2-(3,4-DIFLUOROPHENYL)ETHAN-1-OL
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.20250912 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1269935-50-3
- Purity/Analytical Methods: >99.0%
1269935-50-3 / (2S)-2-amino-2-(3,4-difluorophenyl)ethanol
Basic Information
CAS
1269935-50-3
Multi CAS
No
Molecular Formula
C8H9F2NO
Molecular Weight
173.160000
Exact Mass
173.065220
SMILES
C1=CC(=C(C=C1[C@@H](CO)N)F)F
InChI
InChI=1S/C8H9F2NO/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,8,12H,4,11H2/t8-/m1/s1
InChIKey
ONJNHFPGJRBNQM-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.37
TPSA
46.25
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.3
Consensus LogP
0.7
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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