1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 167480
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1CC=CC(=O)N1
• Canonical SMILES: O=C1NCCC=C1
• InChI: InChI=1S/C5H7NO/c7-5-3-1-2-4-6-5/h1,3H,2,4H2,(H,6,7)
• InChIKey: OXRRHYRRQWIHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 5,6-dihydro-1H-pyridin-2-one
• Synonyms: 5,6-Dihydro-2(1H)-pyridone; 5-Amino-2-pentenoic Acid Lactam; 3,4-Dehydro-2-piperidone; 5,6-Dihydro-1H-pyridin-2-one; 5,6-Dihydropyridin-2(1H)-one; 5,6-Dihydro-2(1H)-pyridinone; 5,6-Dihydropyridin-2(1H)-one

Database IDs

• CAS Number: 6052-73-9
• PubChem SID: 162261613
• PubChem CID: 6453994

CALCULATED PROPERTIES

• Acid pKa: 14.777796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13721776
• LogD (pH = 7.4): -0.13721716
• Log P: -0.13721715
• Molar Refractivity: 27.9522 cm^3
• Polarizability: 10.183695 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 96.0

DETAILS

Toronto Research Chemicals - D446515

A new pyridone alkaloid as an intermediate in the synthesis of Piperlongumine (P482850).

REFERENCES

• Pellegrini, C., et al.: Helv. Chim. Acta, 79, 151 (1996)
• Jaegli, S., et al.: Chem. Eur. J., 16, 5863 (1996)