4-bromo-2-(4-methoxybenzamido)benzoic acid

• ChemBase ID: 269060
• Molecular Formular: C15H12BrNO4
• Molecular Mass: 350.16408
• Monoisotopic Mass: 348.99496987
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cc(cc1)Br)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1cc(Br)ccc1C(=O)O
• InChI: InChI=1S/C15H12BrNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: UBWOAPANZPJDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(4-methoxybenzamido)benzoic acid
• IUPAC Traditional name: 4-bromo-2-(4-methoxybenzamido)benzoic acid
• Synonyms: 4-bromo-2-[(4-methoxybenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD16817483
• PubChem SID: 164324970
• PubChem CID: 46245547

CALCULATED PROPERTIES

• Acid pKa: 3.5189934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.010388
• LogD (pH = 7.4): 0.61415136
• Log P: 3.983795
• Molar Refractivity: 82.9337 cm^3
• Polarizability: 30.663752 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.394

Product Information

• Purity: 95%