methyl 5-bromo-6-oxo-1,6-dihydropyridine-2-carboxylate

• ChemBase ID: 292556
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O=C(c1ccc(Br)c(=O)[nH]1)OC
• Canonical SMILES: COC(=O)c1ccc(c(=O)[nH]1)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)5-3-2-4(8)6(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: OZVOYEXCBCAMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-oxo-1,6-dihydropyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-oxo-1H-pyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-6-oxo-1,6-dihydropyridine-2-carboxylate

Database IDs

• CAS Number: 178876-86-3
• PubChem SID: 180678087
• PubChem CID: 10657177

CALCULATED PROPERTIES

• Acid pKa: 8.24666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8485206
• LogD (pH = 7.4): 0.79840565
• Log P: 0.84920937
• Molar Refractivity: 47.729 cm^3
• Polarizability: 17.416285 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%