ethyl 1H-imidazole-2-carboxylate

HCID 549404

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Grundinformationen

CAS: 33543-78-1
Standard-SMILES: CCOC(=O)c1ncc[nH]1
InChIKey: UHYNYIGCGVDBTC-UHFFFAOYSA-N
Summenformel: C6H8N2O2
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,0585775

Namen und Bezeichner

Bevorzugter Name: ethyl 1H-imidazole-2-carboxylate
IUPAC: ethyl 1H-imidazole-2-carboxylate
Englischer Name: Ethyl imidazole-2-carboxylate
Summenformel: C6H8N2O2
Molmasse: 140.14

Namen und Synonyme

33543-78-1Ethyl 1H-imidazole-2-carboxylateDTXSID20338498RefChem:593385DTXCID30289583681-997-5Ethyl imidazole-2-carboxylateMFCD034260312-CarboethoxyimidazoleEthyl1H-imidazole-2-carboxylate1H-imidazole-2-carboxylic acid ethyl esterethoxyformyl imidazole

Weitere Namen anzeigen

RARECHEM AL BI 0666Ethyl imidazole-2-formateEthyl imidaxole-2-carbolylateEthyl2-Imidazolecarboxylate>2-(Ethoxycarbonyl)-1H-imidazoleEthyl 1H-imidazol-2-carboxylate

ETHYL 2-IMIDAZOLECARBOXYLATEImidazole, 2-ethoxycarbonyl-CS-D11762-Imidazolecarboxylic Acid Ethyl EsterAB14751PS-4684EN300-982661H-Imidazole-2-carboxylic acid, ethyl ester

Datenbank-Bezeichner

CAS: 33543-78-1
PubChem CID: 549404
DTXSID: DTXSID20338498
ChEMBL: CHEMBL4554157
EC Number: 681-997-5
Nikkaji: J652.494J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 176 · 176-178°C
Siedepunkt: 48 · 48-51°C 0,3mm
Dichte: 1.214 · 1.214±0.06 g/cm3(Predicted)
Flammpunkt: 48 · 48-51°C/0.3mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 11.38 · 11.38±0.10(Predicted)
Farbe: Off-White to Pale Beige
BRN: 115685 · 115685
InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKey: UHYNYIGCGVDBTC-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)NC=CN=1
CAS Datenbank: 33543 · 33543-78-1(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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29332900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl Imidazole-2-carboxylate is an intermediate used to synthesize tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1). It is also used to prepare imidazoindenopyrazinone carboxylic acid derivatives as AMPA antagonists with anticonvulsant activities.