2H,4H,5H,6H-furo[3,2-b]pyridin-2-one

• ChemBase ID: 286219
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C1=C2C(=CCCN2)OC1=O
• Canonical SMILES: O=C1C=C2C(=CCCN2)O1
• InChI: InChI=1S/C7H7NO2/c9-7-4-5-6(10-7)2-1-3-8-5/h2,4,8H,1,3H2
• InChIKey: ZOOCUBGZUONFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,5H,6H-furo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 4H,5H,6H-furo[3,2-b]pyridin-2-one
• Synonyms: 2H,4H,5H,6H-furo[3,2-b]pyridin-2-one

Database IDs

• MDL Number: MFCD15143809
• PubChem SID: 180671750
• PubChem CID: 12209022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20635554
• LogD (pH = 7.4): -0.20553437
• Log P: -0.2055239
• Molar Refractivity: 38.2764 cm^3
• Polarizability: 13.610284 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%