HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-
Demethylbrotizolam · Brotizolam impurity B CRS · 2-bromo-4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine · 2-bromo-4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (desmethylbrotizolam).
Identifikatoren & physikalische Daten
| CAS No. | 57801-97-5 |
|---|---|
| Summenformel | C14H8BrClN4S |
| Durchschnittliche Molmasse | 379,67 g/mol |
| Monoisotopische Masse | 377,93415704 g/mol |
| SMILES | Clc1ccccc1C1=NCc2nncn2-c2sc(Br)cc21 |
| InChIKey | JTELAICMLYYCCL-UHFFFAOYSA-N |
| PubChem CID | 171613 |
| ChEMBL | CHEMBL1880219 |
| DTXSID | DTXSID40206504 |
Chemische & physikalische Eigenschaften
| Schmelzpunkt | 216-218 °C(Solv: ethanol (64-17-5)) |
|---|---|
| Siedepunkt | 544.3±60.0 °C(Predicted) |
| Dichte | 1.84±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 1.63±0.40(Predicted) |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C14H8BrClN4S/c15-11-5-9-13(8-3-1-2-4-10(8)16)17-6-12-19-18-7-20(12)14(9)21-11/h1-5,7H,6H2 |
| InChIKey | JTELAICMLYYCCL-UHFFFAOYSA-N |
| SMILES | [s]1c2c(cc1Br)C(=NCc4[n]2cnn4)c3c(cccc3)Cl |