2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate

• ChemBase ID: 801970
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: n1c(cc(c(c1)C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C9H9NO5/c1-14-8(12)5-4-10-6(3-7(5)11)9(13)15-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: QMGWWXSLJUBKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 4-hydroxypyridine-2,5-dicarboxylate
• Synonyms: DIMETHYL 4-HYDROXYPYRIDINE-2,5-DICARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 10.079443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2947932
• LogD (pH = 7.4): 1.2939267
• Log P: 1.2948123
• Molar Refractivity: 49.5606 cm^3
• Polarizability: 19.044971 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%