methyl 6-hydroxy-2-methylpyridine-3-carboxylate

• ChemBase ID: 282751
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(nc(cc1)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1C)O
• InChI: InChI=1S/C8H9NO3/c1-5-6(8(11)12-2)3-4-7(10)9-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: NYZKFYQERYBEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxy-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-hydroxy-2-methylpyridine-3-carboxylate
• Synonyms: methyl 6-hydroxy-2-methylpyridine-3-carboxylate; methyl 6-hydroxy-2-methylnicotinate

Database IDs

• CAS Number: 223788-08-7
• MDL Number: MFCD11616140
• PubChem SID: 180668282
• PubChem CID: 11788501

CALCULATED PROPERTIES

• Acid pKa: 10.512621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1812562
• LogD (pH = 7.4): 1.1809814
• Log P: 1.1813127
• Molar Refractivity: 42.8123 cm^3
• Polarizability: 16.275162 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%; 98%