2-[2-(4-bromophenyl)acetamido]-2-phenylacetic acid

• ChemBase ID: 257701
• Molecular Formular: C16H14BrNO3
• Molecular Mass: 348.19126
• Monoisotopic Mass: 347.01570531
• SMILES: C(NC(=O)Cc1ccc(Br)cc1)(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrNO3/c17-13-8-6-11(7-9-13)10-14(19)18-15(16(20)21)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,18,19)(H,20,21)
• InChIKey: NQFMXLKOWKQYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromophenyl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: [2-(4-bromophenyl)acetamido](phenyl)acetic acid
• Synonyms: {[(4-bromophenyl)acetyl]amino}(phenyl)acetic acid

Database IDs

• MDL Number: MFCD09733931
• PubChem SID: 164313611
• PubChem CID: 16787172

CALCULATED PROPERTIES

• Acid pKa: 3.1507583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8874831
• LogD (pH = 7.4): -0.24282284
• Log P: 3.210893
• Molar Refractivity: 82.1498 cm^3
• Polarizability: 31.798027 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%