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139062-96-7 molecular structure
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1-[4-(methylamino)piperidin-1-yl]ethan-1-one

ChemBase ID: 67769
Molecular Formular: C8H16N2O
Molecular Mass: 156.22544
Monoisotopic Mass: 156.12626314
SMILES and InChIs

SMILES:
N1(CCC(CC1)NC)C(=O)C
Canonical SMILES:
CNC1CCN(CC1)C(=O)C
InChI:
InChI=1S/C8H16N2O/c1-7(11)10-5-3-8(9-2)4-6-10/h8-9H,3-6H2,1-2H3
InChIKey:
RSEPODZAQBVPOS-UHFFFAOYSA-N

Cite this record

CBID:67769 http://www.chembase.cn/molecule-67769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(methylamino)piperidin-1-yl]ethan-1-one
IUPAC Traditional name
1-[4-(methylamino)piperidin-1-yl]ethanone
Synonyms
1-Acetyl-4-(methylamino)piperidine
1-[4-(Methylamino)piperidin-1-yl]ethan-1-one
1-Acetyl-N-methylpiperidin-4-amine
1-Acetyl-4-(methylamino)piperidine
1-乙酰基-N-甲氨基哌啶
CAS Number
139062-96-7
MDL Number
MFCD07367773
PubChem SID
162033504
PubChem CID
19761265

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.171317  LogD (pH = 7.4) -3.7299774 
Log P -0.939178  Molar Refractivity 44.4157 cm3
Polarizability 17.470844 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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