ethyl 4,5-dichloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 61886
• Molecular Formular: C9H9Cl2NO3
• Molecular Mass: 250.07866
• Monoisotopic Mass: 248.99594851
• SMILES: c1(c(c(c(=O)n(c1)C)Cl)Cl)C(=O)OCC
• Canonical SMILES: Cn1cc(C(=O)OCC)c(c(c1=O)Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO3/c1-3-15-9(14)5-4-12(2)8(13)7(11)6(5)10/h4H,3H2,1-2H3
• InChIKey: XVWBNMBDIHGHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,5-dichloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate
• Synonyms: Ethyl 4,5-dichloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 853105-72-3
• MDL Number: MFCD09031524
• PubChem SID: 162027625
• PubChem CID: 11687446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5810093
• LogD (pH = 7.4): 1.5810093
• Log P: 1.5810093
• Molar Refractivity: 57.9664 cm^3
• Polarizability: 21.950474 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%