Home > Compound List > Compound details
33681-23-1 molecular structure
click picture or here to close

2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one

ChemBase ID: 31029
Molecular Formular: C9H16ClNO
Molecular Mass: 189.68244
Monoisotopic Mass: 189.09204182
SMILES and InChIs

SMILES:
N1(C(=O)CCl)C(CCCC1C)C
Canonical SMILES:
ClCC(=O)N1C(C)CCCC1C
InChI:
InChI=1S/C9H16ClNO/c1-7-4-3-5-8(2)11(7)9(12)6-10/h7-8H,3-6H2,1-2H3
InChIKey:
ALKATUXKHCBMPD-UHFFFAOYSA-N

Cite this record

CBID:31029 http://www.chembase.cn/molecule-31029.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
Synonyms
1-(chloroacetyl)-2,6-dimethylpiperidine
2-Chloro-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CAS Number
33681-23-1
MDL Number
MFCD01355465
PubChem SID
160994336
PubChem CID
4463149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4463149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6379238  LogD (pH = 7.4) 1.6379238 
Log P 1.6379238  Molar Refractivity 49.9921 cm3
Polarizability 19.627949 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle