ethyl 4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 287234
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: O=C(c1c(O)cc(C)[nH]c1=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)cc([nH]c1=O)C
• InChI: InChI=1S/C9H11NO4/c1-3-14-9(13)7-6(11)4-5(2)10-8(7)12/h4H,3H2,1-2H3,(H2,10,11,12)
• InChIKey: CMCZAWPDHHYFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10350-10-4
• MDL Number: MFCD00205625
• PubChem SID: 180672765
• PubChem CID: 54676534

CALCULATED PROPERTIES

• Acid pKa: 7.2851906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13613774
• LogD (pH = 7.4): -0.21890424
• Log P: 0.14319947
• Molar Refractivity: 51.3487 cm^3
• Polarizability: 18.7782 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%