1-Methyldiazolidin-2,4-dion

1-Methylhydantoin

HCID 69217CAS 616-04-6

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Grundinformationen

Standard-SMILES: CN1CC(=O)NC1=O
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
Summenformel: C4H6N2O2
Durchschnittliche Molmasse: 114,1 g/mol
Monoisotopische Masse: 114,04292743

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-hydantoinmethylhydantoinMFCD00003187methylhydantoine

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 Å²
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)
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
SMILES: CN1CC(=O)NC1=O
CAS Datenbank: 616 · 616-04-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 · 1 Eintrag

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