ethyl 6-hydroxypyridine-2-carboxylate

• ChemBase ID: 34409
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(C(=O)OCC)cccc1O
• Canonical SMILES: CCOC(=O)c1cccc(n1)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)6-4-3-5-7(10)9-6/h3-5H,2H2,1H3,(H,9,10)
• InChIKey: BHTPNYOMVLJREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxypyridine-2-carboxylate
• Synonyms: Ethyl 6-hydroxypyridine-2-carboxylate

Database IDs

• CAS Number: 53389-00-7
• MDL Number: MFCD08273490
• PubChem SID: 160997716
• PubChem CID: 8027203

CALCULATED PROPERTIES

• Acid pKa: 11.03662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5925992
• LogD (pH = 7.4): 1.5925019
• Log P: 1.5926008
• Molar Refractivity: 42.5974 cm^3
• Polarizability: 16.352955 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