ethyl 4-chloro-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 61885
• Molecular Formular: C8H7ClN2O5
• Molecular Mass: 246.60458
• Monoisotopic Mass: 246.00434901
• SMILES: c1(c(c(c[nH]c1=O)C(=O)OCC)Cl)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)c(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O5/c1-2-16-8(13)4-3-10-7(12)6(5(4)9)11(14)15/h3H,2H2,1H3,(H,10,12)
• InChIKey: FETZVQJUBMRFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-nitro-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 4-chloro-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD20921575
• PubChem SID: 162027624
• PubChem CID: 59225818

CALCULATED PROPERTIES

• Acid pKa: 6.9707365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44476005
• LogD (pH = 7.4): 0.006949022
• Log P: 0.4575358
• Molar Refractivity: 54.5721 cm^3
• Polarizability: 20.318161 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%