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

• ChemBase ID: 292564
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: CCOC(=O)c1ccc(Br)c(=O)[nH]1
• Canonical SMILES: CCOC(=O)c1ccc(c(=O)[nH]1)Br
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8(12)6-4-3-5(9)7(11)10-6/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: QTOUGSSHYFZLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214347-24-6
• PubChem SID: 180678095
• PubChem CID: 46311477

CALCULATED PROPERTIES

• Acid pKa: 8.245753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.205327
• LogD (pH = 7.4): 1.155115
• Log P: 1.2060174
• Molar Refractivity: 52.4776 cm^3
• Polarizability: 19.203264 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%