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

• ChemBase ID: 64787
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: [nH]1ccc2c(c1=O)occ2
• Canonical SMILES: O=c1[nH]ccc2c1occ2
• InChI: InChI=1S/C7H5NO2/c9-7-6-5(1-3-8-7)2-4-10-6/h1-4H,(H,8,9)
• InChIKey: SHSNAKRNZGOTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H-furo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 6H-furo[2,3-c]pyridin-7-one
• Synonyms: Furo[2,3-c]pyridine-7(6H)-one

Database IDs

• CAS Number: 84400-98-6
• MDL Number: MFCD01544382
• PubChem SID: 162030526
• PubChem CID: 12826106

CALCULATED PROPERTIES

• Acid pKa: 11.539685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.384476
• LogD (pH = 7.4): 0.38444847
• Log P: 0.38447636
• Molar Refractivity: 35.8267 cm^3
• Polarizability: 12.860947 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%