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ethyl-2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carboxylat
105461 · EOS-62180 · NSC 99005 · AKOS 92528 · AKOS B000472 · AKOS BBB/012 · AKOS MSC-0429 · ASISCHEM N39354
![Molekülstruktur von ethyl-2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carboxylat](/img/chemical/78262.png)
Identifikatoren & physikalische Daten
| CAS No. | 4506-71-2 |
|---|---|
| Summenformel | C11H15NO2S |
| Durchschnittliche Molmasse | 225,31 g/mol |
| Monoisotopische Masse | 225,08234972 g/mol |
| SMILES | CCOC(=O)c1c(N)sc2c1CCCC2 |
| InChIKey | CDYVTVLXEWMCHU-UHFFFAOYSA-N |
| PubChem CID | 78262 |
| ChEMBL | CHEMBL338479 |
| EC No. | 224-823-1 |
| DTXSID | DTXSID60196372 |
| Lokaler Name | ethyl-2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 80,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 247 |
| Schmelzpunkt | 114-116 °C(lit.) |
| Siedepunkt | 407.5±45.0 °C(Predicted) |
| Dichte | 1.235±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 0.53±0.20(Predicted) |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | Yellow |
| InChI | InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3 |
| InChIKey | CDYVTVLXEWMCHU-UHFFFAOYSA-N |
| SMILES | C12CCCCC=1C(C(OCC)=O)=C(N)S2 |
| CAS Datenbank | 4506-71-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37/39-26-22 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate was used in the preparation of:thienopyrimidine derivativesazo dyesN-(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-2-aryl hydrazono-3-oxobutanamide derivativestetrahydrobenzo[b]thiophene dyes