ethyl 4-hydroxypyridine-2-carboxylate

• ChemBase ID: 803907
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(cc(cc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(O)ccn1
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7-5-6(10)3-4-9-7/h3-5H,2H2,1H3,(H,9,10)
• InChIKey: NXYYJUMPOIFBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxypyridine-2-carboxylate
• Synonyms: 4-HYDROXY-2-PYRIDINECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 53764-72-0

CALCULATED PROPERTIES

• Acid pKa: 9.768176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9980315
• LogD (pH = 7.4): 0.99632204
• Log P: 0.9981433
• Molar Refractivity: 42.2839 cm^3
• Polarizability: 16.347292 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%