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5519-50-6 molecular structure
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1-methylpiperidin-3-one

ChemBase ID: 68058
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
N1(CC(=O)CCC1)C
Canonical SMILES:
CN1CCCC(=O)C1
InChI:
InChI=1S/C6H11NO/c1-7-4-2-3-6(8)5-7/h2-5H2,1H3
InChIKey:
SIKTVUHUQZNEPY-UHFFFAOYSA-N

Cite this record

CBID:68058 http://www.chembase.cn/molecule-68058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylpiperidin-3-one
IUPAC Traditional name
1-methylpiperidin-3-one
Synonyms
1-Methylpiperidin-3-one
CAS Number
5519-50-6
MDL Number
MFCD07374379
PubChem SID
162033790
PubChem CID
79656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.67352  H Acceptors
H Donor LogD (pH = 5.5) -0.5618994 
LogD (pH = 7.4) 0.1976163  Log P 0.22478126 
Molar Refractivity 32.5191 cm3 Polarizability 12.650581 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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