piperidin-4-one

• ChemBase ID: 88919
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N1CCC(=O)CC1
• Canonical SMILES: O=C1CCNCC1
• InChI: InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2
• InChIKey: VRJHQPZVIGNGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-one
• IUPAC Traditional name: 4-piperidinone
• Synonyms: 4-Oxopiperidine; Piperidin-4-one; 4-Piperidone; Azinanone; Azinan-4-one; 4-Piperidinone

Database IDs

• CAS Number: 41661-47-6
• PubChem SID: 162075815
• PubChem CID: 33721
• Chemspider ID: 31091
• Wikipedia Title: 4-Piperidinone

CALCULATED PROPERTIES

• Acid pKa: 17.855536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.751681
• LogD (pH = 7.4): -1.0187186
• Log P: -0.20991515
• Molar Refractivity: 27.1688 cm^3
• Polarizability: 10.811152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol
• Boiling Point: 78 - °C
• Flash Point: 91°C (195.8°F)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Dangerous for the environment (N); Flammable (F); Harmful (Xn)
• NFPA704:
  

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