2H,3H,6H,7H-furo[2,3-c]pyridin-7-one

• ChemBase ID: 77798
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: O1c2c(cc[nH]c2=O)CC1
• Canonical SMILES: O=c1[nH]ccc2c1OCC2
• InChI: InChI=1S/C7H7NO2/c9-7-6-5(1-3-8-7)2-4-10-6/h1,3H,2,4H2,(H,8,9)
• InChIKey: SPBJRMWEONVWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,6H,7H-furo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 2H,3H,6H-furo[2,3-c]pyridin-7-one
• Synonyms: 2,3-Dihydro-6H-furo[2,3-c]pyridin-7-one

Database IDs

• CAS Number: 588732-72-3
• PubChem SID: 162042663
• PubChem CID: 11217287

CALCULATED PROPERTIES

• Acid pKa: 10.953798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.347308
• LogD (pH = 7.4): -0.34741414
• Log P: -0.34730667
• Molar Refractivity: 37.3143 cm^3
• Polarizability: 13.610284 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant