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Ethyl 2-Aminobenzothiazole-6-carboxylate
Ethyl 2-aminobenzo[d]thiazole-6-carboxylate · Ethyl 2-amino-1 · AKOS BBS-00000329 · IFLAB-BB F1981-0015 · TIMTEC-BB SBB010144 · 3-benzothiazole-6-carboxylate · 2-AMINO-6-ETHOXYCARBONYLBENZOTHIAZOLE · ETHYL 2-AMINO-BENZOTHIAZOLE-6-CARBOXYLATE
Identifikatoren & physikalische Daten
| CAS No. | 50850-93-6 |
|---|---|
| Summenformel | C10H10N2O2S |
| Durchschnittliche Molmasse | 222,27 g/mol |
| Monoisotopische Masse | 222,04629856 g/mol |
| SMILES | CCOC(=O)c1ccc2nc(N)sc2c1 |
| InChIKey | VYJSGJXWKSDUSG-UHFFFAOYSA-N |
| PubChem CID | 601008 |
| ChEMBL | CHEMBL95874 |
| EC No. | 672-388-5 |
| DTXSID | DTXSID60344997 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 93,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 250 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 241-243°C |
| Siedepunkt | 386.8±34.0 °C(Predicted) |
| Dichte | 1.364±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa (Säurekonstante) | 2.79±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Orange to Green |
| InChI | InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12) |
| InChIKey | VYJSGJXWKSDUSG-UHFFFAOYSA-N |
| SMILES | S1C2=CC(C(OCC)=O)=CC=C2N=C1N |
| CAS Datenbank | 50850-93-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (25%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%)Acute Tox. 4 (100%) |
| Zollcode | 2934208090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Beschreibung
Der 2-Aminobenzothiazol-6-carbonsäureethylester bildet farblose, wasserunlösliche Kristalle. Die Verbindung besitzt nur wissenschaftliches Interesse.
Verwenden
Ethyl 2-amino-benzothiazole-6-carboxylate (cas# 50850-93-6) is a compound useful in organic synthesis.