2-amino-4-oxo-4-phenylbutanoic acid hydrochloride

• ChemBase ID: 240761
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: C(C(=O)c1ccccc1)C(C(=O)O)N.Cl
• Canonical SMILES: NC(C(=O)O)CC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7;/h1-5,8H,6,11H2,(H,13,14);1H
• InChIKey: QSZYKVGEOKNNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: (3-arylcarbonyl)-alanine hydrochloride
• Synonyms: 2-amino-4-oxo-4-phenylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00136889
• PubChem SID: 164296671
• PubChem CID: 24213311

CALCULATED PROPERTIES

• Acid pKa: 1.9027632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7284547
• LogD (pH = 7.4): -1.7392638
• Log P: -1.7285553
• Molar Refractivity: 50.3498 cm^3
• Polarizability: 19.800758 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -1.137

Product Information

• Purity: 95%