ethyl 6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 293565
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(OC(=O)c1c[nH]c(=O)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(=O)[nH]c1
• 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-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 6-hydroxynicotinate

Database IDs

• CAS Number: 18617-50-0
• MDL Number: MFCD08460993
• PubChem SID: 180679096
• PubChem CID: 295861

CALCULATED PROPERTIES

• Acid pKa: 10.744166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18794893
• LogD (pH = 7.4): 0.18777697
• Log P: 0.18795112
• Molar Refractivity: 43.5622 cm^3
• Polarizability: 16.27808 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%