CAS RN: 1391458-54-0
(S)-2-Amino-2-(2-chloro-5-fluorophenyl)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.20260627 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1391458-54-0
- Purity/Analytical Methods: >99.0%
1391458-54-0 / (2S)-2-amino-2-(2-chloro-5-fluorophenyl)ethanol;hydrochloride
Basic Information
CAS
1391458-54-0
Multi CAS
No
Molecular Formula
C8H10Cl2FNO
Molecular Weight
226.070000
Exact Mass
225.012348
SMILES
C1=CC(=C(C=C1F)[C@@H](CO)N)Cl.Cl
InChI
InChI=1S/C8H9ClFNO.ClH/c9-7-2-1-5(10)3-6(7)8(11)4-12;/h1-3,8,12H,4,11H2;1H/t8-;/m1./s1
InChIKey
HTKNOSRTQVJBDP-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.67
TPSA
46.25
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.76
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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![CAS 1391467-74-5 (2R)-2-AMINO-2-[4-(METHYLETHYL)PHENYL]ETHAN-1-OL HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1391467-74-5.gif)
