6-(4-bromophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 115011
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-8-3-1-7(2-4-8)10-6-5-9(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
• InChIKey: LZQUMPLKIIOYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-bromophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(4-bromophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16437660
• PubChem SID: 162101115
• PubChem CID: 45496338

CALCULATED PROPERTIES

• Acid pKa: 3.1314917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6706129
• LogD (pH = 7.4): -1.7861156
• Log P: 1.6707622
• Molar Refractivity: 67.4255 cm^3
• Polarizability: 24.854336 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.799

Product Information

• Purity: 95+%