CAS RN: 1245697-83-9
2-AMINO-2-(3-CHLORO-2-FLUOROPHENYL)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.20250113 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1245697-83-9
- Purity/Analytical Methods: >99.0%
1245697-83-9 / 2-amino-2-(3-chloro-2-fluorophenyl)ethanol
Basic Information
CAS
1245697-83-9
Multi CAS
No
Molecular Formula
C8H9ClFNO
Molecular Weight
189.610000
Exact Mass
189.035670
SMILES
C1=CC(=C(C(=C1)Cl)F)C(CO)N
InChI
InChI=1S/C8H9ClFNO/c9-6-3-1-2-5(8(6)10)7(11)4-12/h1-3,7,12H,4,11H2
InChIKey
TUGSNFQSUXFGGZ-UHFFFAOYSA-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
45.42
TPSA
46.25
LogP / Solubility
WLOGP
1.47
MLOGP
1.29
XLogP3
0.9
Consensus LogP
1.22
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-2.83
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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