3-(4-bromobenzamido)-4-methylbenzoic acid

• ChemBase ID: 257783
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C15H12BrNO3/c1-9-2-3-11(15(19)20)8-13(9)17-14(18)10-4-6-12(16)7-5-10/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: QTRSMHUVAPFRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzamido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(4-bromobenzamido)-4-methylbenzoic acid
• Synonyms: 3-[(4-bromobenzoyl)amino]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD01158933
• PubChem SID: 164313693
• PubChem CID: 869803

CALCULATED PROPERTIES

• Acid pKa: 4.1275883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6174471
• LogD (pH = 7.4): 0.92349446
• Log P: 4.0048876
• Molar Refractivity: 81.5117 cm^3
• Polarizability: 29.850119 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 3.418

Product Information

• Purity: 95%