CAS RN: 2061980-53-6
3-Amino-3-(4-bromo-3-fluorophenyl)propanoic 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.20250523 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA901706
2061980-53-6 / 3-amino-3-(4-bromo-3-fluorophenyl)propanoic acid;hydrochloride
Basic Information
CAS
2061980-53-6
Multi CAS
No
Molecular Formula
C9H10BrClFNO2
Molecular Weight
298.530000
Exact Mass
296.956750
SMILES
C1=CC(=C(C=C1C(CC(=O)O)N)F)Br.Cl
InChI
InChI=1S/C9H9BrFNO2.ClH/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H
InChIKey
RWJRLCWDUABOIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.53
TPSA
63.32
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
2.48
Consensus LogP
2.39
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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