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

• ChemBase ID: 63512
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(Br)cc(C(=O)O)c(=O)n(C)c1
• Canonical SMILES: Brc1cn(C)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-9-3-4(8)2-5(6(9)10)7(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: RKLHARUABHWIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-methyl-2-oxopyridine-3-carboxylic acid
• Synonyms: 5-Bromo-1,2-dihydro-1-methyl-2-oxo-nicotinic acid

Database IDs

• CAS Number: 846048-15-5
• MDL Number: MFCD17214399
• PubChem SID: 162029251
• PubChem CID: 57415886

CALCULATED PROPERTIES

• Acid pKa: 2.9531126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0040276
• LogD (pH = 7.4): -2.9788141
• Log P: 0.50108546
• Molar Refractivity: 46.5505 cm^3
• Polarizability: 17.196222 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%