4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride

• ChemBase ID: 121644
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: C(=O)(CC(c1ccc(cc1)Cl)CN)O.Cl
• Canonical SMILES: NCC(c1ccc(cc1)Cl)CC(=O)O.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H
• InChIKey: WMNUVYYLMCMHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride
• IUPAC Traditional name: baclofen hydrochloride
• Synonyms: 4-amino-3-(4-chlorophenyl)butanoic acid hydrochloride

Database IDs

• PubChem SID: 162215997
• PubChem CID: 6602720

CALCULATED PROPERTIES

• Acid pKa: 3.8868947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79014736
• LogD (pH = 7.4): -0.7832327
• Log P: -0.78240025
• Molar Refractivity: 54.8292 cm^3
• Polarizability: 21.613943 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl