HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-2-amino-5-ethyl-3-thenoat
Kajaku · AURORA 20934 · AKOS B000755 · AKOS MSC-0425 · AKOS BBS-00004633 · ART-CHEM-BB B000755 · OTAVA-BB BB7014320707 · He diced net division
Identifikatoren & physikalische Daten
| CAS No. | 4507-13-5 |
|---|---|
| Summenformel | C9H13NO2S |
| Durchschnittliche Molmasse | 199,27 g/mol |
| Monoisotopische Masse | 199,06669966 g/mol |
| SMILES | CCOC(=O)c1cc(CC)sc1N |
| InChIKey | WJZCEFNVWQJNQI-UHFFFAOYSA-N |
| PubChem CID | 78263 |
| ChEMBL | CHEMBL1335278 |
| EC No. | 224-824-7 |
| DTXSID | DTXSID20196373 |
| Lokaler Name | Ethyl-2-amino-5-ethyl-3-thenoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 80,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 186 |
| Schmelzpunkt | 73°C |
| Siedepunkt | 312.7±42.0 °C(Predicted) |
| Dichte | 1.183±0.06 g/cm3(Predicted) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 0.39±0.10(Predicted) |
| InChI | 1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3 |
| InChIKey | WJZCEFNVWQJNQI-UHFFFAOYSA-N |
| SMILES | NC(S1)=C(C(OCC)=O)C=C1CC |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethyl 2-Amino-5-ethylthiophene-3-carboxylate is used as a reagent in the synthesis of 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as antitumor agents. Also used as a reagent in the synthesis of the necroptosis inhibitor, Necrostatin-5 (Nec-5).