ethyl 2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 117607
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c([nH]c(=O)cc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)5-8(12)11-7(9)3/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: XIRRHMRGKFDBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: ethyl 2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 36853-14-2
• MDL Number: MFCD00514034
• PubChem SID: 162102500
• PubChem CID: 2785599

CALCULATED PROPERTIES

• Acid pKa: 11.178164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6333843
• LogD (pH = 7.4): 0.633321
• Log P: 0.6333851
• Molar Refractivity: 53.6633 cm^3
• Polarizability: 19.937763 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.277

Product Information

• Purity: 95+%