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

• ChemBase ID: 87364
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O=C(c1cc(nc(c1)C)O)OC
• Canonical SMILES: COC(=O)c1cc(C)nc(c1)O
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)4-7(10)9-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: UAWGJLZPZYXSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-6-methylpyridine-4-carboxylate
• Synonyms: Methyl 2-hydroxy-6-methylpyridine-4-carboxylate; Methyl 2-hydroxy-6-methylisonicotinate 95+%; methyl 2-hydroxy-6-methylisonicotinate

Database IDs

• CAS Number: 98491-78-2
• MDL Number: MFCD13188667
• PubChem SID: 162074469
• PubChem CID: 14117784

CALCULATED PROPERTIES

• Acid pKa: 11.06456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1812569
• LogD (pH = 7.4): 1.1812192
• Log P: 1.1813127
• Molar Refractivity: 42.8123 cm^3
• Polarizability: 16.275124 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%