methyl 5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 39836
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(c(=O)[nH]cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)c[nH]c1=O
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: TXZVFXMZHYRSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 120034-05-1
• MDL Number: MFCD03844843
• PubChem SID: 161003143
• PubChem CID: 2763337

CALCULATED PROPERTIES

• Acid pKa: 9.476091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6565961
• LogD (pH = 7.4): 0.6534225
• Log P: 0.6566368
• Molar Refractivity: 46.4229 cm^3
• Polarizability: 17.414402 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%