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

• ChemBase ID: 235357
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: n1(cc(ccc1=O)C(=O)O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-9-2-1-3-10(6-9)14-7-8(12(16)17)4-5-11(14)15/h1-7H,(H,16,17)
• InChIKey: VZUWNVQTSKHAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3-bromophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16519147
• PubChem SID: 164291267
• PubChem CID: 61733275

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.7714718
• LogD (pH = 7.4): -1.4082843
• Log P: 2.102303
• Molar Refractivity: 66.3416 cm^3
• Polarizability: 24.778763 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.5184155
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%