2-phenyl-2-(phenylformamido)acetic acid

• ChemBase ID: 57951
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: N(C(=O)c1ccccc1)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H13NO3/c17-14(12-9-5-2-6-10-12)16-13(15(18)19)11-7-3-1-4-8-11/h1-10,13H,(H,16,17)(H,18,19)
• InChIKey: ACDLFRQZDTZESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(phenylformamido)acetic acid
• IUPAC Traditional name: phenyl(phenylformamido)acetic acid
• Synonyms: (Benzoylamino)(phenyl)acetic acid; 2-Benzamido-2-phenylacetic acid

Database IDs

• CAS Number: 74536-43-9
• MDL Number: MFCD00666894
• PubChem SID: 162062714
• PubChem CID: 4422109

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6570234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6216514
• LogD (pH = 7.4): -0.86030674
• Log P: 2.4619749
• Molar Refractivity: 70.4756 cm^3
• Polarizability: 26.946049 Å^3
• Polar Surface Area: 66.4 Å^2

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%