3,5-diethyl 2-hydroxypyridine-3,5-dicarboxylate

• ChemBase ID: 813867
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: n1c(c(cc(c1)C(=O)OCC)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C(=O)OCC)O
• InChI: InChI=1S/C11H13NO5/c1-3-16-10(14)7-5-8(9(13)12-6-7)11(15)17-4-2/h5-6H,3-4H2,1-2H3,(H,12,13)
• InChIKey: XRAFRBGIMCKLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2-hydroxypyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2-hydroxypyridine-3,5-dicarboxylate
• Synonyms: diethyl 2-hydroxypyridine-3,5-dicarboxylate

Database IDs

• CAS Number: 1196147-45-1

CALCULATED PROPERTIES

• Acid pKa: 10.747631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.417033
• LogD (pH = 7.4): 2.4168437
• Log P: 2.4170353
• Molar Refractivity: 59.7433 cm^3
• Polarizability: 22.680077 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%