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120-93-4 molecular structure
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imidazolidin-2-one

ChemBase ID: 69632
Molecular Formular: C3H6N2O
Molecular Mass: 86.09254
Monoisotopic Mass: 86.04801282
SMILES and InChIs

SMILES:
C1(=O)NCCN1
Canonical SMILES:
O=C1NCCN1
InChI:
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChIKey:
YAMHXTCMCPHKLN-UHFFFAOYSA-N

Cite this record

CBID:69632 http://www.chembase.cn/molecule-69632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
imidazolidin-2-one
IUPAC Traditional name
imidazolidinone
2-imidazolidinone
Synonyms
2-Imidazolidone
2-Oxoimidazolidine
N,N′-Ethyleneurea
2-Imidazolidone
ETHYLENEUREA
2-imidazolidinone
环乙烯脲
2-咪唑烷酮
CAS Number
120-93-4
EC Number
204-436-4
MDL Number
MFCD00005257
Beilstein Number
106252
PubChem SID
162035358
24845608
24896082
24869298
PubChem CID
8453

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.803467  H Acceptors
H Donor LogD (pH = 5.5) -1.0880067 
LogD (pH = 7.4) -1.0880069  Log P -1.0880066 
Molar Refractivity 20.967 cm3 Polarizability 7.9406204 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
129-132 °C expand Show data source
129-132 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
NJ0570000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C3H6N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 31534 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - I601 external link
Packaging
1 kg in poly bottle
25, 500 g in poly bottle
Application
Reactant for synthesis of:
• Chiral microporous materials from achiral precursors1
• Aryl and heteroaryl N-acylureas via microwave-assisted palladium-catalyzed carbonylation2
• A highly water-soluble peptide based human neutrophil elastase inhibitor3
• Heterocycles by cyanoacetylation for antimicrobial use4Reactant for:
• Pd-catalyzed C-N bond formation with heteroaromatic tosylates5
• Oxidative amidation of activated alkenes6
MP Biomedicals - 05205898 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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