methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 42203
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(cc(c(=O)[nH]c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c(c1)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: KKMVACLRBBJYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 381247-99-0
• MDL Number: MFCD03791238
• PubChem SID: 162046966
• PubChem CID: 2764315

CALCULATED PROPERTIES

• Acid pKa: 9.471845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6565957
• LogD (pH = 7.4): 0.65339106
• Log P: 0.6566368
• Molar Refractivity: 46.4229 cm^3
• Polarizability: 17.416294 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%