2-amino-5-phenylbenzoic acid

• ChemBase ID: 118840
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(cc(ccc1N)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)
• InChIKey: MUJQJJYAAYPRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylbenzoic acid
• IUPAC Traditional name: 2-amino-5-phenylbenzoic acid
• Synonyms: 4-aminobiphenyl-3-carboxylic acid; 4-amino-1,1'-biphenyl-3-carboxylic acid

Database IDs

• CAS Number: 4445-40-3
• MDL Number: MFCD06409276
• PubChem SID: 162098698
• PubChem CID: 4352737

CALCULATED PROPERTIES

• Acid pKa: 4.7966123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.175427
• LogD (pH = 7.4): 0.41812083
• Log P: 3.0991282
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.755629 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Partition Coefficient: 2.906
• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%; 95+%