Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
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).
식별자 및 물리적 특성
| CAS No. | 57801-97-5 |
|---|---|
| 분자식 | C14H8BrClN4S |
| 평균 분자량 | 379.67 g/mol |
| 단동위원소 질량 | 377.93415704 g/mol |
| SMILES | Clc1ccccc1C1=NCc2nncn2-c2sc(Br)cc21 |
| InChIKey | JTELAICMLYYCCL-UHFFFAOYSA-N |
| PubChem CID | 171613 |
| ChEMBL | CHEMBL1880219 |
| DTXSID | DTXSID40206504 |
화학 및 물리적 성질
| 녹는점 | 216-218 °C(Solv: ethanol (64-17-5)) |
|---|---|
| 끓는 점 | 544.3±60.0 °C(Predicted) |
| 밀도 | 1.84±0.1 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| pKa(산도 계수) | 1.63±0.40(Predicted) |
| 주요 응용 | 의약품(소분자) |
| 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 |