2-[4-(3-bromobenzamido)phenyl]acetic acid

• ChemBase ID: 259748
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C15H12BrNO3/c16-12-3-1-2-11(9-12)15(20)17-13-6-4-10(5-7-13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)
• InChIKey: GIVCBIRYYDUQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-bromobenzamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(3-bromobenzamido)phenyl]acetic acid
• Synonyms: 2-{4-[(3-bromobenzene)amido]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09937023
• PubChem SID: 164315658
• PubChem CID: 24698218

CALCULATED PROPERTIES

• Acid pKa: 3.669116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6429914
• LogD (pH = 7.4): 0.15396735
• Log P: 3.4716315
• Molar Refractivity: 80.5219 cm^3
• Polarizability: 29.945261 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%