3-amino-3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 273837
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(C(=O)O)C(c1ccc(cc1)c1ccccc1)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C15H15NO2/c16-14(10-15(17)18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14H,10,16H2,(H,17,18)
• InChIKey: BJZGTTDEOZUSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-phenylphenyl)propanoic acid
• Synonyms: 3-amino-3-(4-phenylphenyl)propanoic acid; 3-AMINO-3-BIPHENYL-4-YL-PROPIONIC ACID

Database IDs

• CAS Number: 63974-15-2
• MDL Number: MFCD03002547
• PubChem SID: 164329747
• PubChem CID: 10999161

CALCULATED PROPERTIES

• Acid pKa: 4.061689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24580409
• LogD (pH = 7.4): 0.2570171
• Log P: 0.2576775
• Molar Refractivity: 70.1218 cm^3
• Polarizability: 28.877028 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%; 98%