2-amino-3-(4-chlorophenyl)propanoic acid hydrobromide

• ChemBase ID: 119846
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: C(=O)(C(Cc1ccc(Cl)cc1)N)O.Br
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)Cl.Br
• InChI: InChI=1S/C9H10ClNO2.BrH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
• InChIKey: JXXRXSZLPANIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chlorophenyl)propanoic acid hydrobromide
• IUPAC Traditional name: fenclonine hydrobromide
• Synonyms: 2-amino-3-(4-chlorophenyl)propanoic acid hydrobromide

Database IDs

• PubChem SID: 162107941
• PubChem CID: 44118468

CALCULATED PROPERTIES

• Acid pKa: 1.8527507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808601
• LogD (pH = 7.4): -0.58447915
• Log P: -0.580907
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.781939 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr