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2387-20-4 molecular structure
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1-(2-chloroethyl)imidazolidin-2-one

ChemBase ID: 58887
Molecular Formular: C5H9ClN2O
Molecular Mass: 148.59076
Monoisotopic Mass: 148.0403406
SMILES and InChIs

SMILES:
C1(=O)N(CCN1)CCCl
Canonical SMILES:
ClCCN1CCNC1=O
InChI:
InChI=1S/C5H9ClN2O/c6-1-3-8-4-2-7-5(8)9/h1-4H2,(H,7,9)
InChIKey:
YGSFFDHIYYOVHV-UHFFFAOYSA-N

Cite this record

CBID:58887 http://www.chembase.cn/molecule-58887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloroethyl)imidazolidin-2-one
IUPAC Traditional name
1-(2-chloroethyl)imidazolidin-2-one
Synonyms
1-(2-Chloroethyl)imidazolidin-2-one
1-(2-Chloroethyl)imidazolidine-2-one
N-(2-Chloroethyl)imidazolidinone
N-(β-Chloroethyl)-N,N'-ethyleneurea
NSC 76791
1-(2-Chloroethyl)-2-imidazolidinone
CAS Number
2387-20-4
MDL Number
MFCD09029607
PubChem SID
162063650
PubChem CID
75435

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.759625  H Acceptors
H Donor LogD (pH = 5.5) -0.1998408 
LogD (pH = 7.4) -0.19984244  Log P -0.19984077 
Molar Refractivity 35.207 cm3 Polarizability 13.486395 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85 °C expand Show data source
83-85°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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