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

• ChemBase ID: 814758
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O(C(=O)c1cc(cc(n1)OC)O)C
• Canonical SMILES: COc1cc(O)cc(n1)C(=O)OC
• InChI: InChI=1S/C8H9NO4/c1-12-7-4-5(10)3-6(9-7)8(11)13-2/h3-4H,1-2H3,(H,9,10)
• InChIKey: DNGJEUKMWLZDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-80-5

CALCULATED PROPERTIES

• Acid pKa: 9.768563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0780938
• LogD (pH = 7.4): 1.0763052
• Log P: 1.0781217
• Molar Refractivity: 44.312 cm^3
• Polarizability: 17.082453 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%