3-amino-2-[(4-phenylphenyl)methyl]propanoic acid hydrochloride

• ChemBase ID: 275888
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: C(C(=O)O)(Cc1ccc(c2ccccc2)cc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;/h1-9,15H,10-11,17H2,(H,18,19);1H
• InChIKey: ZBOGOVTYILOEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-phenylphenyl)methyl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-[(4-phenylphenyl)methyl]propanoic acid hydrochloride
• Synonyms: 3-amino-2-[(4-phenylphenyl)methyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917416
• PubChem SID: 164331798
• PubChem CID: 54593904

CALCULATED PROPERTIES

• Acid pKa: 4.095551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58177793
• LogD (pH = 7.4): 0.5947811
• Log P: 0.59494394
• Molar Refractivity: 75.1095 cm^3
• Polarizability: 30.726463 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%