2-phenyl-2-(phenylamino)acetic acid

• ChemBase ID: 73398
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N(c1ccccc1)C(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-14(17)13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)
• InChIKey: NFEVMRNCAGDLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(phenylamino)acetic acid
• IUPAC Traditional name: phenyl(phenylamino)acetic acid
• Synonyms: Anilino(phenyl)acetic acid; Phenyl(phenylamino)acetic acid; anilino(phenyl)acetic acid

Database IDs

• CAS Number: 3684-12-6
• MDL Number: MFCD01724775
• PubChem SID: 162038318
• PubChem CID: 19375

CALCULATED PROPERTIES

• Acid pKa: 4.345115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6590053
• LogD (pH = 7.4): -0.069513656
• Log P: 2.8604367
• Molar Refractivity: 66.6943 cm^3
• Polarizability: 25.251863 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant