2-[4-(4-bromobenzamido)phenyl]acetic acid

• ChemBase ID: 259793
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C15H12BrNO3/c16-12-5-3-11(4-6-12)15(20)17-13-7-1-10(2-8-13)9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)
• InChIKey: MSLLBBVXVAPZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromobenzamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(4-bromobenzamido)phenyl]acetic acid
• Synonyms: 2-{4-[(4-bromobenzene)amido]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09733620
• PubChem SID: 164315703
• PubChem CID: 16786866

CALCULATED PROPERTIES

• Acid pKa: 3.6928072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6658759
• LogD (pH = 7.4): 0.16326535
• Log P: 3.4716315
• Molar Refractivity: 80.5219 cm^3
• Polarizability: 29.945059 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%