ethyl 4-hydroxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 246375
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(cnc1)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1O)C
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-5-10-4-6(2)8(7)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: UNVCYLASXVDALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5-methylpyridine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-5-methylnicotinate

Database IDs

• MDL Number: MFCD00834990
• PubChem SID: 164302285
• PubChem CID: 824655

CALCULATED PROPERTIES

• Acid pKa: 10.7628765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9753441
• LogD (pH = 7.4): 1.97552
• Log P: 1.9757143
• Molar Refractivity: 47.6971 cm^3
• Polarizability: 18.100187 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.167

Product Information

• Purity: 95%