CAS RN: 228422-47-7
(R)-3-(4-FLUOROPHENYL)-BETA-ALANINOL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS228422-47-7
- Purity/Analytical Methods: >99.0%
228422-47-7 / (3R)-3-amino-3-(4-fluorophenyl)propan-1-ol
Basic Information
CAS
228422-47-7
Multi CAS
No
Molecular Formula
C9H12FNO
Molecular Weight
169.200000
Exact Mass
169.090292
SMILES
C1=CC(=CC=C1[C@@H](CCO)N)F
InChI
InChI=1S/C9H12FNO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,9,12H,5-6,11H2/t9-/m1/s1
InChIKey
CCJPLYPJQZYBLI-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.03
TPSA
46.25
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
0.6
Consensus LogP
0.96
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.89
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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