ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 247374
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(=N)n(c(c(c1)C(=O)C)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C(=O)C)c(n(c1=N)C)O
• InChI: InChI=1S/C11H14N2O4/c1-4-17-11(16)8-5-7(6(2)14)10(15)13(3)9(8)12/h5,12,15H,4H2,1-3H3
• InChIKey: RNOMTUDGOYEEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-6-hydroxy-2-imino-1-methylpyridine-3-carboxylate
• Synonyms: ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD06660523
• PubChem SID: 164303284
• PubChem CID: 2997731

CALCULATED PROPERTIES

• Acid pKa: 9.684666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46454042
• LogD (pH = 7.4): 0.6218169
• Log P: 0.6265389
• Molar Refractivity: 82.2328 cm^3
• Polarizability: 23.180586 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%