methyl 2-hydroxy-6-methoxypyridine-4-carboxylate

• ChemBase ID: 814759
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O(C(=O)c1cc(nc(c1)OC)O)C
• Canonical SMILES: COc1nc(O)cc(c1)C(=O)OC
• InChI: InChI=1S/C8H9NO4/c1-12-7-4-5(8(11)13-2)3-6(10)9-7/h3-4H,1-2H3,(H,9,10)
• InChIKey: AYQLUOOKENFGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-6-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-6-methoxypyridine-4-carboxylate
• Synonyms: methyl 2-hydroxy-6-methoxyisonicotinate

Database IDs

• CAS Number: 90222-65-4

CALCULATED PROPERTIES

• Acid pKa: 10.966907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4867272
• LogD (pH = 7.4): 1.4866127
• Log P: 1.4867288
• Molar Refractivity: 44.9975 cm^3
• Polarizability: 17.08244 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%