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

• ChemBase ID: 815067
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O(C(=O)c1cc(cc(n1)O)C)C
• Canonical SMILES: COC(=O)c1cc(C)cc(n1)O
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)9-7(10)4-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: NYUABOLLRLJEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 846046-89-7

CALCULATED PROPERTIES

• Acid pKa: 11.159691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7492099
• LogD (pH = 7.4): 1.7491397
• Log P: 1.7492143
• Molar Refractivity: 42.89 cm^3
• Polarizability: 16.279053 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%