3-(2-氯乙基)-5-(1H-1,2,4-三唑-1-基甲基)-1H-吲哚 | 1000673-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 3-(2-氯乙基)-5-(1H-1,2,4-三唑-1-基甲基)-1H-吲哚
• 英文名称: 3-(2-chloroethaneyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole
• 英文别名: 3-(2-chloroethyl)-5-(1H-1,2,4-triazol-1-ylmethaneyl)-1H-indole；3-(2-chloroethyl)-5-(1H-1,2,4-triazole-1-ylmethyl)-1H-indole；3-(2-chloroethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole；3-(2-Chloroethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole；3-(2-chloroethyl)-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
• CAS: 1000673-59-5
• 化学式: C₁₃H₁₃ClN₄
• 分子量: 260.726
• InChiKey: DBXSXTJZLPJJHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(2-氯乙基)-5-(1H-1,2,4-三唑-1-基甲基)-1H-吲哚 、 甲胺 在 potassium iodide 作用下， 以 甲醇 、 水 为溶剂， 反应 5.0h， 生成 N-甲基-2-[5-(1H-1,2,4-三唑-1-基甲基)-1H-吲哚-3-基]乙胺
  参考文献：
  名称：

  Synthesis and Characterization of Potential Impurities of the Antimigraine Drug, Rizatriptan Benzoate

  摘要：

  Rizatriptan benzoate is a recently developed antimigraine drug used for the treatment of migraines and severe headaches. In the synthesis of rizatriptan benzoate in bulk,various impurities are formed. The present work details the development of a simple and novel process for the preparation of hydrazone impurity (6), rizatriptan N-oxide (7), rizatriptan dimer (9), desmethyl rizatriptan (13), 5-(1H-1,2,4-triazol-1-yl-methyl)-1H-indole-3-ethanamine hydrochloride (14), N-methyl rizatriptan oxalate (15), and impurities.

  DOI：

  10.1080/00397910701798051
• 作为产物：
  描述：

  1-(4-(2-(4-chlorobutylidene)-hydrazino)phenyl)-methyl-1H-1,2,4-triazole 在 polyphosphoric acid isopropyl ester 作用下， 以 氯仿 为溶剂， 反应 6.0h， 生成 3-(2-氯乙基)-5-(1H-1,2,4-三唑-1-基甲基)-1H-吲哚
  参考文献：
  名称：

  Synthesis and Characterization of Potential Impurities of the Antimigraine Drug, Rizatriptan Benzoate

  摘要：

  Rizatriptan benzoate is a recently developed antimigraine drug used for the treatment of migraines and severe headaches. In the synthesis of rizatriptan benzoate in bulk,various impurities are formed. The present work details the development of a simple and novel process for the preparation of hydrazone impurity (6), rizatriptan N-oxide (7), rizatriptan dimer (9), desmethyl rizatriptan (13), 5-(1H-1,2,4-triazol-1-yl-methyl)-1H-indole-3-ethanamine hydrochloride (14), N-methyl rizatriptan oxalate (15), and impurities.

  DOI：

  10.1080/00397910701798051

文献信息

• Synthesis and Characterization of Potential Impurities of the Antimigraine Drug, Rizatriptan Benzoate
  作者：P. Seetharama Sarma、C. Nageswar Rao、M. V. Surayanarayana、Padi Pratap Reddy、M. Khalilluah、Cherukupally Praveen

  DOI：10.1080/00397910701798051

  日期：2008.1.1

  Rizatriptan benzoate is a recently developed antimigraine drug used for the treatment of migraines and severe headaches. In the synthesis of rizatriptan benzoate in bulk,various impurities are formed. The present work details the development of a simple and novel process for the preparation of hydrazone impurity (6), rizatriptan N-oxide (7), rizatriptan dimer (9), desmethyl rizatriptan (13), 5-(1H-1,2,4-triazol-1-yl-methyl)-1H-indole-3-ethanamine hydrochloride (14), N-methyl rizatriptan oxalate (15), and impurities.