5-bromo-2-(3-aminomethyl-5-methyl-4H-<1,2,4>triazolo-4-yl)thieno-3-yl 2-chlorophenyl ketone hydrochloride | 118617-20-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-bromo-2-(3-aminomethyl-5-methyl-4H-<1,2,4>triazolo-4-yl)thieno-3-yl 2-chlorophenyl ketone hydrochloride
• 英文别名: 5-bromo-2-(3-aminomethyl-5-methyl-4H-[1,2,4]triazolo-4-yl)thieno-3-yl 2-chlorophenyl ketone hydrochloride
• CAS: 118617-20-2
• 化学式: C₁₅H₁₂BrClN₄OS*ClH
• 分子量: 448.17
• InChiKey: AUACFYILZLNCDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.16
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  73.8
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  溴替唑仑 在 盐酸 、 水 作用下， 生成 2-Bromo-4-(2-chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene; hydrochloride 、 5-bromo-2-(3-aminomethyl-5-methyl-4H-<1,2,4>triazolo-4-yl)thieno-3-yl 2-chlorophenyl ketone hydrochloride
  参考文献：
  名称：

  Structural elucidation of novel degradation product of brotizolam

  摘要：

  When the drug product of brotizolam (1) is decomposed according to the interview form and patent, hydrolysate (2) is obtained, but its physicochemical data are still missing. To elucidate the structure based on a spectroscopic approach, the above-mentioned degradation product was isolated and applied to the structural analysis. As a result, the structure of decomposed product was found to be different from that of 2. In this report, its isolation and structure elucidation by NMR and MS spectra are described. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.044

文献信息

• Gallo, B.; Alonso, R. M.; Lete, E., Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 867 - 869
  作者：Gallo, B.、Alonso, R. M.、Lete, E.、Badia, M. D.、Patriarche, G. J.、Gelbcke, M.

  DOI：——

  日期：——