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

• ChemBase ID: 287270
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: O=C1OCc2ncccc12
• Canonical SMILES: O=C1OCc2c1cccn2
• InChI: InChI=1S/C7H5NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h1-3H,4H2
• InChIKey: YSJHADWSLVFGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,7H-furo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 7H-furo[3,4-b]pyridin-5-one
• Synonyms: 4-Azaphthalide

Database IDs

• CAS Number: 5657-51-2
• MDL Number: MFCD01860224
• PubChem SID: 180672801
• PubChem CID: 819439

CALCULATED PROPERTIES

• Acid pKa: 14.051936
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39163762
• LogD (pH = 7.4): 0.39174804
• Log P: 0.39174953
• Molar Refractivity: 33.9588 cm^3
• Polarizability: 13.146225 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%