1-Methyldiazolidin-2,4-dion
1-Methylhydantoin
Grundinformationen
- CAS
616-04-6- Standard-SMILES
CN1CC(=O)NC1=O- InChIKey
RHYBFKMFHLPQPH-UHFFFAOYSA-N- Summenformel
- C4H6N2O2
- Durchschnittliche Molmasse
- 114,1 g/mol
- Monoisotopische Masse
- 114,04292744
Überblick
N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It is functionally related to a hydantoin.
Namen und Bezeichner
- Bevorzugter Name
- 1-Methylhydantoin
- IUPAC
- 1-methylimidazolidine-2,4-dione
- Lokaler Name
- 1-Methyldiazolidin-2,4-dion
- Englischer Name
- 1-Methylhydantoin
- Summenformel
- C4H6N2O2
- Molmasse
- 114.1
Namen und Synonyme
1-Methylhydantoin616-04-61-methylimidazolidine-2,4-dioneN-MethylhydantoinDioxy-creatinineHydantoin, 1-methyl-N-Methylimidazolidine-2,4-dione2,4-Imidazolidinedione, 1-methyl-1-Methyldiazolidine-2,4-dioneNSC-80560DTXSID902105950546H9UR1R
Weitere Namen anzeigen
NSC 805609-Diaza-11-Methylhydantoine1-Methylhydantoin>
CHEBI:16354RefChem:76393DTXCID20133086210-460-61-methyl-hydantoinmethylhydantoinmethylhydantoineMFCD00003187
Datenbank-Bezeichner
- CAS
616-04-6- PubChem CID
- 69217
- DTXSID
DTXSID90210595- ChEMBL
CHEMBL4758352- ChEBI
CHEBI:16354- UNII
- 0546H9UR1R
- EC Number
- 210-460-6
- Nikkaji
- J100.995H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,9
- Polarare Oberfläche (TPSA)
- 49,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 143
Experimentelle und physikochemische Eigenschaften
LogP-1.148
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 156 · 156-157 °C(lit.)
- Siedepunkt
- 213.59 °C · 213.59°C (rough estimate)
- Dichte
- 1.284 · 1.284
- Brechungsindex
- 1.4487 · 1.4487 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 8.94 · 8.94±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Wasserlöslichkeit
- Soluble in methanol. (almost transparency). Insoluble in water.
- InChI
- 1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29332100
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenReactant for organocatalytic tandem three component reactions of aldehyde, alkyl vinyl ketone, and amideReactant for synthesis of:Selective angiotensin II AT2 receptor agonists with reduced CYP 450 inhibitionAllosteric glucokinase activatorsHydantoin derivatives with antiproliferative activityThiohydantoinsP2X7 receptor antagonists
Ergänzende Hinweise
DefinitionChEBI: A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin.
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