ethyl 4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 50712
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(cn(c(=O)cc1Cl)C)C(=O)OCC
• Canonical SMILES: Cn1cc(C(=O)OCC)c(cc1=O)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-3-14-9(13)6-5-11(2)8(12)4-7(6)10/h4-5H,3H2,1-2H3
• InChIKey: WGSWOEOJYNQPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1-methyl-6-oxopyridine-3-carboxylate
• Synonyms: Ethyl 4-chloro-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• CAS Number: 821791-58-6; 82179-58-6
• MDL Number: MFCD08234670
• PubChem SID: 162055475
• PubChem CID: 11615451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9202236
• LogD (pH = 7.4): 0.9202236
• Log P: 0.9202236
• Molar Refractivity: 53.1751 cm^3
• Polarizability: 20.012478 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%