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6851-81-6 molecular structure
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1,5,5-trimethylimidazolidine-2,4-dione

ChemBase ID: 151305
Molecular Formular: C6H10N2O2
Molecular Mass: 142.1558
Monoisotopic Mass: 142.07422757
SMILES and InChIs

SMILES:
CC1(C(=O)NC(=O)N1C)C
Canonical SMILES:
O=C1NC(=O)C(N1C)(C)C
InChI:
InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)
InChIKey:
ZNYIPTYJBRGSSL-UHFFFAOYSA-N

Cite this record

CBID:151305 http://www.chembase.cn/molecule-151305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5,5-trimethylimidazolidine-2,4-dione
IUPAC Traditional name
1,5,5-trimethylimidazolidine-2,4-dione
Synonyms
1,5,5-Trimethyl-2,4-imidazolidinedione
3,4,4-Trimethyl-2,5-dioxoimidazolidine
1,5,5-Trimethylhydantoin
1,5,5-trimethylimidazolidine-2,4-dione
1,5,5-三甲基海因
1,5,5-三甲基乙内酰脲
CAS Number
6851-81-6
EC Number
229-945-9
MDL Number
MFCD00040439
PubChem SID
162245461
24871615
PubChem CID
81295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.467496  H Acceptors
H Donor LogD (pH = 5.5) -0.22506054 
LogD (pH = 7.4) -0.22867388  Log P -0.22501427 
Molar Refractivity 35.15 cm3 Polarizability 13.547892 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-164 °C(lit.) expand Show data source
161-164°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C6H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479403 external link
Packaging
10 g in glass bottle
Application
Reactant for: Z-selective hydroamidation of terminal alkynes with secondary amides and imides1 Selective inhibitors of hepatitis C virus NS3 serine protease2 Stereoselective addition of imides to alkynes3 Reactant for synthesis of: Selective angiotensin II AT2 receptor agonists with reduced CYP 450 inhibition4 N-chlorohydantoins5 P2X7 receptor antagonists6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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