ethyl 2-hydroxypyridine-3-carboxylate

• ChemBase ID: 804019
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(c(ccc1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cccnc1O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h3-5H,2H2,1H3,(H,9,10)
• InChIKey: RRXOVXUHTGDSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxypyridine-3-carboxylate
• Synonyms: ETHYL 2-HYDROXYPYRIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 27805-12-5

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0567417
• LogD (pH = 7.4): 2.0567212
• Log P: 2.0567505
• Molar Refractivity: 42.9694 cm^3
• Polarizability: 16.349127 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.567457
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%