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4593-18-4 molecular structure
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2-chloro-1-(2-methylpiperidin-1-yl)ethan-1-one

ChemBase ID: 17365
Molecular Formular: C8H14ClNO
Molecular Mass: 175.65586
Monoisotopic Mass: 175.07639175
SMILES and InChIs

SMILES:
N1(C(CCCC1)C)C(=O)CCl
Canonical SMILES:
ClCC(=O)N1CCCCC1C
InChI:
InChI=1S/C8H14ClNO/c1-7-4-2-3-5-10(7)8(11)6-9/h7H,2-6H2,1H3
InChIKey:
WCZCFIKPRBDVOM-UHFFFAOYSA-N

Cite this record

CBID:17365 http://www.chembase.cn/molecule-17365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2-methylpiperidin-1-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2-methylpiperidin-1-yl)ethanone
Synonyms
2-Chloro-1-(2-methyl-piperidin-1-yl)-ethanone
1-(chloroacetyl)-2-methylpiperidine
CAS Number
4593-18-4
MDL Number
MFCD03030353
PubChem SID
160980672
PubChem CID
107305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 107305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2213488  LogD (pH = 7.4) 1.2213488 
Log P 1.2213488  Molar Refractivity 45.5733 cm3
Polarizability 17.796097 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.604 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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