2,6-diethyl 4-hydroxypyridine-2,6-dicarboxylate

• ChemBase ID: 813917
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: n1c(cc(cc1C(=O)OCC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(O)cc(n1)C(=O)OCC
• InChI: InChI=1S/C11H13NO5/c1-3-16-10(14)8-5-7(13)6-9(12-8)11(15)17-4-2/h5-6H,3-4H2,1-2H3,(H,12,13)
• InChIKey: ZQNBKZRLUKPGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl 4-hydroxypyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl 4-hydroxypyridine-2,6-dicarboxylate
• Synonyms: diethyl 4-hydroxypyridine-2,6-dicarboxylate

Database IDs

• CAS Number: 115231-56-6

CALCULATED PROPERTIES

• Acid pKa: 9.461276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5440438
• LogD (pH = 7.4): 1.5406007
• Log P: 1.5442785
• Molar Refractivity: 58.6858 cm^3
• Polarizability: 22.68428 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%