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

• ChemBase ID: 64942
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1cnc2c(c1)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1cccn2
• InChI: InChI=1S/C8H7NO/c10-8-4-3-7-6(8)2-1-5-9-7/h1-2,5H,3-4H2
• InChIKey: LMEREVKJVWUGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[b]pyridin-5-one
• IUPAC Traditional name: 6H,7H-cyclopenta[b]pyridin-5-one
• Synonyms: 6,7-Dihydrocyclopenta[b]pyridin-5-one; 6,7-Dihydro-5-oxo-5H-cyclopenta[b]pyridine; 6,7-Dihydro-5H-cyclopenta[b]pyridin-5-one

Database IDs

• CAS Number: 28566-14-5
• MDL Number: MFCD07371500
• PubChem SID: 162030681
• PubChem CID: 1512521

CALCULATED PROPERTIES

• Acid pKa: 14.7463255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49030173
• LogD (pH = 7.4): 0.492768
• Log P: 0.49279955
• Molar Refractivity: 37.145 cm^3
• Polarizability: 14.274547 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%