5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 112893
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: c1(c(=O)[nH]cc(c1)Br)C(=O)O
• Canonical SMILES: Brc1c[nH]c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: GYXOTADLHQJPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 104612-36-4
• MDL Number: MFCD01935939
• PubChem SID: 162097765
• PubChem CID: 2764024

CALCULATED PROPERTIES

• Acid pKa: 2.7879508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3739421
• LogD (pH = 7.4): -3.21844
• Log P: 0.27740937
• Molar Refractivity: 41.6538 cm^3
• Polarizability: 15.422179 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 275 °C

Product Information

• Purity: >95%