2-amino-3-(3-chlorophenyl)propanoic acid hydrochloride

• ChemBase ID: 235571
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: C(=O)(C(Cc1cc(Cl)ccc1)N)O.Cl
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
• InChIKey: MLKORXUFSMVSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-chlorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(3-chlorophenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(3-chlorophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD02065493
• PubChem SID: 164291481
• PubChem CID: 11322301

CALCULATED PROPERTIES

• Acid pKa: 1.8533028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808555
• LogD (pH = 7.4): -0.5845929
• Log P: -0.5809056
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.782347 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -0.843

Product Information

• Purity: 95%