CAS RN: 1391358-28-3
(S)-4-(1-Aminoethyl)-2-fluorobenzoic acid 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.20250701 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391358-28-3
- Purity/Analytical Methods: >99.0%
1391358-28-3 / 4-[(1S)-1-aminoethyl]-2-fluorobenzoic acid;hydrochloride
Basic Information
CAS
1391358-28-3
Multi CAS
No
Molecular Formula
C9H11ClFNO2
Molecular Weight
219.640000
Exact Mass
219.046234
SMILES
C[C@@H](C1=CC(=C(C=C1)C(=O)O)F)N.Cl
InChI
InChI=1S/C9H10FNO2.ClH/c1-5(11)6-2-3-7(9(12)13)8(10)4-6;/h2-5H,11H2,1H3,(H,12,13);1H/t5-;/m0./s1
InChIKey
XONSGAXDQPRIKP-JEDNCBNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.21
TPSA
63.32
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.66
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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