CAS RN: 1213160-13-4
(S)-3-(4-FLUOROPHENYL)-BETA-ALANINOL HCL
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.20251129 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1213160-13-4
- Purity/Analytical Methods: >99.0%
1213160-13-4 / (3S)-3-amino-3-(4-fluorophenyl)propan-1-ol;hydrochloride
(S)-3-Amino-3-(4-fluorophenyl)propan-1-ol hydrochloride | (S)-3-Amino-3-(4-fluoro-phenyl)-propan-1-ol hydrochloride | MFCD09877747
Basic Information
CAS
1213160-13-4
Multi CAS
Yes
Molecular Formula
C9H13ClFNO
Molecular Weight
205.660000
Exact Mass
205.066970
SMILES
C1=CC(=CC=C1[C@H](CCO)N)F.Cl
InChI
InChI=1S/C9H12FNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1
InChIKey
NNOBEMYECBNQKF-FVGYRXGTSA-N
Synonyms
(S)-3-Amino-3-(4-fluorophenyl)propan-1-ol hydrochloride
(S)-3-Amino-3-(4-fluoro-phenyl)-propan-1-ol hydrochloride
MFCD09877747
(3S)-3-amino-3-(4-fluorophenyl)propan-1-ol;hydrochloride
(S)-3-(4-FLUOROPHENYL)-BETA-ALANINOL HCL
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.28
TPSA
46.25
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.63
Consensus LogP
1.56
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.82
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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