2H,3H,4H-pyrano[3,2-b]pyridin-4-one

• ChemBase ID: 294482
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: O=C1CCOc2cccnc12
• Canonical SMILES: O=C1CCOc2c1nccc2
• InChI: InChI=1S/C8H7NO2/c10-6-3-5-11-7-2-1-4-9-8(6)7/h1-2,4H,3,5H2
• InChIKey: GKRJJPIVURFTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrano[3,2-b]pyridin-4-one
• IUPAC Traditional name: 2H,3H-pyrano[3,2-b]pyridin-4-one
• Synonyms: 2,3-Dihydro-4H-pyrano[3,2-b]pyridin-4-one

Database IDs

• CAS Number: 405174-48-3
• MDL Number: MFCD11035881
• PubChem SID: 180680013
• PubChem CID: 45079620

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.47909778
• LogD (pH = 7.4): 0.47973308
• Log P: 0.47974172
• Molar Refractivity: 38.5354 cm^3
• Polarizability: 14.980681 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.317603
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%