ethyl 3-hydroxypyridine-2-carboxylate

• ChemBase ID: 289664
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O=C(OCC)c1ncccc1O
• Canonical SMILES: CCOC(=O)c1ncccc1O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7-6(10)4-3-5-9-7/h3-5,10H,2H2,1H3
• InChIKey: NNYREQBXDUEBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxypyridine-2-carboxylate
• Synonyms: Ethyl 3-hydroxypicolinate

Database IDs

• CAS Number: 73406-50-5
• MDL Number: MFCD11656384
• PubChem SID: 180675195
• PubChem CID: 15080989

CALCULATED PROPERTIES

• Acid pKa: 9.051982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6474234
• LogD (pH = 7.4): 1.6387552
• Log P: 1.6481433
• Molar Refractivity: 42.2839 cm^3
• Polarizability: 16.352242 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%