ethyl 2-hydroxy-6-methylpyridine-3-carboxylate

• ChemBase ID: 816112
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1c(c(ccc1C)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-5-4-6(2)10-8(7)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: PQCSOHWXRCPXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-6-methylpyridine-3-carboxylate
• Synonyms: 2-HYDROXY-6-METHYLPYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 51146-04-4

CALCULATED PROPERTIES

• Acid pKa: 11.737633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1880646
• LogD (pH = 7.4): 2.1881003
• Log P: 2.1881206
• Molar Refractivity: 47.5609 cm^3
• Polarizability: 18.105125 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%