(2-Amino-5-bromothiophen-3-yl)-(2-chlorophenyl)methanone | 57801-99-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2-Amino-5-bromothiophen-3-yl)-(2-chlorophenyl)methanone
• CAS: 57801-99-7
• 化学式: C₁₁H₇BrClNOS
• 分子量: 316.606
• InChiKey: ZQIUUPHXALQYMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  7-溴-5-(2-氯苯基)-1,3-二氢-2H-噻吩并[2,3-e]-[1,4]-二氮杂革-2-酮 在 水 、 对甲苯磺酸 、 三乙胺 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 30.0h， 以46%的产率得到(2-Amino-5-bromothiophen-3-yl)-(2-chlorophenyl)methanone
  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

• US4094984A
  申请人：——

  公开号：US4094984A

  公开（公告）日：1978-06-13
• Structural elucidation of novel degradation product of brotizolam
  作者：Yoshinori Sugimoto、Aya Kugimiya、Yoshifumi Yoshimura、Hideo Naoki

  DOI：10.1016/j.bmcl.2013.04.044

  日期：2013.6

  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.