8H-pyrano[3,4-b]pyridin-8-one

• ChemBase ID: 271116
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: c1(=O)c2ncccc2cco1
• Canonical SMILES: O=c1occc2c1nccc2
• InChI: InChI=1S/C8H5NO2/c10-8-7-6(3-5-11-8)2-1-4-9-7/h1-5H
• InChIKey: AXBWDXPPABRKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8H-pyrano[3,4-b]pyridin-8-one
• IUPAC Traditional name: pyrano[3,4-b]pyridin-8-one
• Synonyms: 8H-pyrano[3,4-b]pyridin-8-one

Database IDs

• MDL Number: MFCD17977075
• PubChem SID: 164327026
• PubChem CID: 15141570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2214674
• LogD (pH = 7.4): 1.2215669
• Log P: 1.2215682
• Molar Refractivity: 38.9571 cm^3
• Polarizability: 14.811081 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%