HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
ethyl 1H-imidazole-2-carboxylate
Ethyl 1H-imidazole-2-carboxylate · RARECHEM AL BI 0666 · 2-Carboethoxyimidazole · Ethyl imidazole-2-formate · Ethyl 2-IMidazolecarboxylate · Ethyl imidaxole-2-carbolylate · Ethyl imidazole-2-carboxylate · Ethyl2-Imidazolecarboxylate>2-(Ethoxycarbonyl)-1H-imidazole
Identifikatoren & physikalische Daten
| CAS No. | 33543-78-1 |
|---|---|
| Summenformel | C6H8N2O2 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,0585775 g/mol |
| SMILES | CCOC(=O)c1ncc[nH]1 |
| InChIKey | UHYNYIGCGVDBTC-UHFFFAOYSA-N |
| PubChem CID | 549404 |
| ChEMBL | CHEMBL4554157 |
| EC No. | 681-997-5 |
| DTXSID | DTXSID20338498 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 127 |
| Schmelzpunkt | 176-178°C |
| Siedepunkt | 48-51°C 0,3mm |
| Dichte | 1.214±0.06 g/cm3(Predicted) |
| Flammpunkt | 48-51°C/0.3mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 11.38±0.10(Predicted) |
| Farbe | Off-White to Pale Beige |
| BRN | 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 | 33543-78-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 29332900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37 |
Anwendungen & Verwendung
Verwenden
Ethyl 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.