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6052-73-9 molecular structure
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1,2,5,6-tetrahydropyridin-2-one

ChemBase ID: 167480
Molecular Formular: C5H7NO
Molecular Mass: 97.11518
Monoisotopic Mass: 97.05276385
SMILES and InChIs

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

Cite this record

CBID:167480 http://www.chembase.cn/molecule-167480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6052-73-9
PubChem SID
162261613
PubChem CID
6453994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6453994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.777796  H Acceptors
H Donor LogD (pH = 5.5) -0.13721776 
LogD (pH = 7.4) -0.13721716  Log P -0.13721715 
Molar Refractivity 27.9522 cm3 Polarizability 10.183695 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Purity
96.0 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D446515 external link
A new pyridone alkaloid as an intermediate in the synthesis of Piperlongumine (P482850).

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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