4H,5H-furo[3,2-c]pyridin-4-one

• ChemBase ID: 64927
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: [nH]1ccc2occc2c1=O
• Canonical SMILES: O=c1[nH]ccc2c1cco2
• InChI: InChI=1S/C7H5NO2/c9-7-5-2-4-10-6(5)1-3-8-7/h1-4H,(H,8,9)
• InChIKey: FYNCIYHECMWXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-furo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 5H-furo[3,2-c]pyridin-4-one
• Synonyms: Furo[3,2-c]pyridin-4(5H)-one; 4H,5H-furo[3,2-c]pyridin-4-one; 4,5-Dihydro-4-oxofuro[3,2-c]pyridine

Database IDs

• CAS Number: 26956-43-4
• MDL Number: MFCD00183939
• PubChem SID: 162030666
• PubChem CID: 288746

CALCULATED PROPERTIES

• Acid pKa: 12.06236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38447627
• LogD (pH = 7.4): 0.384468
• Log P: 0.38447636
• Molar Refractivity: 35.8267 cm^3
• Polarizability: 12.86102 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.198

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%