ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 289408
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(c1ccc(=O)[nH]c1C)OCC
• Canonical SMILES: Cc1c(ccc(=O)[nH]1)C(=O)OCC
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: UEZSEPUDNLUVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 3424-43-9
• PubChem SID: 180674939
• PubChem CID: 3299500

CALCULATED PROPERTIES

• Acid pKa: 10.895853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39002228
• LogD (pH = 7.4): 0.389901
• Log P: 0.39002383
• Molar Refractivity: 49.3813 cm^3
• Polarizability: 18.106487 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%