5-ethoxy-5H,7H-furo[3,4-b]pyridin-7-one

• ChemBase ID: 113025
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O1C(=O)c2c(C1OCC)cccn2
• Canonical SMILES: CCOC1OC(=O)c2c1cccn2
• InChI: InChI=1S/C9H9NO3/c1-2-12-9-6-4-3-5-10-7(6)8(11)13-9/h3-5,9H,2H2,1H3
• InChIKey: UGVRYNSAVSJNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-5H,7H-furo[3,4-b]pyridin-7-one
• IUPAC Traditional name: 5-ethoxy-5H-furo[3,4-b]pyridin-7-one
• Synonyms: ethyl 3-formylpyridine-2-carboxylate

Database IDs

• PubChem SID: 162106897
• PubChem CID: 71300249

CALCULATED PROPERTIES

• Acid pKa: 14.83186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3317837
• LogD (pH = 7.4): 1.3318378
• Log P: 1.3318385
• Molar Refractivity: 44.6387 cm^3
• Polarizability: 17.539206 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C

Product Information

• Purity: >97%