ethyl 6-hydroxypyridine-3-carboxylate

• ChemBase ID: 67330
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1ccc(nc1)O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)6-3-4-7(10)9-5-6/h3-5H,2H2,1H3,(H,9,10)
• InChIKey: YYNSXKLGLKOLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxypyridine-3-carboxylate
• Synonyms: 6-Hydroxynicotinic acid ethyl ester

Database IDs

• CAS Number: 18617-50-0
• PubChem SID: 162033066
• PubChem CID: 295861

CALCULATED PROPERTIES

• Acid pKa: 10.325277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.40674
• LogD (pH = 7.4): 1.4062418
• Log P: 1.4067506
• Molar Refractivity: 42.9694 cm^3
• Polarizability: 16.346712 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%