5H,6H,7H-cyclopenta[b]pyridin-7-one

• ChemBase ID: 287012
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: O=C1CCc2cccnc12
• Canonical SMILES: O=C1CCc2c1nccc2
• InChI: InChI=1S/C8H7NO/c10-7-4-3-6-2-1-5-9-8(6)7/h1-2,5H,3-4H2
• InChIKey: ZULJQRMXUOTWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[b]pyridin-7-one
• IUPAC Traditional name: 5H,6H-cyclopenta[b]pyridin-7-one
• Synonyms: 5H-Cyclopenta[b]pyridin-7(6H)-one

Database IDs

• CAS Number: 31170-78-2
• PubChem SID: 180672543
• PubChem CID: 11040745

CALCULATED PROPERTIES

• Acid pKa: 14.706376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0042455
• LogD (pH = 7.4): 1.0047277
• Log P: 1.0047339
• Molar Refractivity: 37.1968 cm^3
• Polarizability: 14.278919 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%