methyl 4-hydroxy-6-methylpyridine-2-carboxylate

• ChemBase ID: 814695
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(C(=O)c1cc(cc(n1)C)O)C
• Canonical SMILES: COC(=O)c1cc(O)cc(n1)C
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(10)4-7(9-5)8(11)12-2/h3-4H,1-2H3,(H,9,10)
• InChIKey: OKGRAEVGSUSVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-6-methylpyridine-2-carboxylate
• Synonyms: methyl 4-hydroxy-6-methylpicolinate

Database IDs

• CAS Number: 116929-25-0

CALCULATED PROPERTIES

• Acid pKa: 9.973745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7724351
• LogD (pH = 7.4): 0.7715664
• Log P: 0.77270555
• Molar Refractivity: 42.1268 cm^3
• Polarizability: 16.275139 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%