ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 167809
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(nc(c(c1O)C(=O)OCC)O)C)C
• Canonical SMILES: CCOC(=O)c1c(O)nc(c(c1O)C)C
• InChI: InChI=1S/C10H13NO4/c1-4-15-10(14)7-8(12)5(2)6(3)11-9(7)13/h4H2,1-3H3,(H2,11,12,13)
• InChIKey: FXYKRZNQIKTPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate
• Synonyms: 1,2-Dihydro-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinecarboxylic Acid Ethyl Ester; 2,4-Dihydroxy-5,6-dimethyl Nicotinic Acid Ethyl Ester

Database IDs

• CAS Number: 77629-51-7
• PubChem SID: 162261942
• PubChem CID: 54694602

CALCULATED PROPERTIES

• Acid pKa: 7.4381404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0430863
• LogD (pH = 7.4): 2.7741156
• Log P: 3.0479767
• Molar Refractivity: 54.583 cm^3
• Polarizability: 20.515272 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D452745

Omeprazole intermediate.