2-{[(4-bromophenyl)carbamoyl]methoxy}benzoic acid

• ChemBase ID: 228366
• Molecular Formular: C15H12BrNO4
• Molecular Mass: 350.16408
• Monoisotopic Mass: 348.99496987
• SMILES: c1(C(=O)O)c(OCC(=O)Nc2ccc(Br)cc2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)COc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12BrNO4/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: UHXGTJXEYLLGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)carbamoyl]methoxy}benzoic acid
• IUPAC Traditional name: 2-{[(4-bromophenyl)carbamoyl]methoxy}benzoic acid
• Synonyms: 2-[(4-Bromo-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD01459657
• PubChem SID: 164284276
• PubChem CID: 2375951

CALCULATED PROPERTIES

• Acid pKa: 3.7025218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3578247
• LogD (pH = 7.4): -0.15026337
• Log P: 3.1541953
• Molar Refractivity: 81.7621 cm^3
• Polarizability: 30.688148 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%