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1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
DIMETHYL 1H-IMIDAZOLE-4,5-DICARBOXYLATE · 4,5-diMethyl 1H-iMidazole-4,5-dicarboxylate · AKOS AU36-M357 · DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATE · Dimethyl imidazole-4,5-dicarboxylate · Dimethyl 4,5-imidazoledicarboxylate 97% · Dimethyl 4,5-imidazoledicarboxylate,98% · 4,5-dimethyl 1H-imidazole-4,5-dicarboxy
Identifikatoren & physikalische Daten
| CAS No. | 3304-70-9 |
|---|---|
| Summenformel | C7H8N2O4 |
| Durchschnittliche Molmasse | 184,15 g/mol |
| Monoisotopische Masse | 184,04840674 g/mol |
| SMILES | COC(=O)c1nc[nH]c1C(=O)OC |
| InChIKey | CUIWFAXEALIQJS-UHFFFAOYSA-N |
| PubChem CID | 76810 |
| ChEMBL | CHEMBL2134742 |
| EC No. | 692-746-4 |
| DTXSID | DTXSID1062966 |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 81,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 219 |
| Löslichkeit | >27.6 [ug/mL] (The mean of the results at pH 7.4) |
| Schmelzpunkt | 207-212 °C |
| Siedepunkt | 318.08°C (rough estimate) |
| Dichte | 1.4540 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 8.41±0.10(Predicted) |
| Farbe | White to light brown |
| InChI | 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9) |
| InChIKey | CUIWFAXEALIQJS-UHFFFAOYSA-N |
| SMILES | COC(=O)c1nc[nH]c1C(=O)OC |
| CAS Datenbank | 3304-70-9(CAS DataBase Reference) |
| NIST chemische Informationen | Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9) |
| EPA chemische Informationen | 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29332900 |
| R-Sätze (R) | 41 |
| Sicherheitshinweise (S) | 24/25-39-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Dimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.