1-(anabasin-1-ylmethyl)benzothiazole-2-thione | 63771-10-8

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: 1-(anabasin-1-ylmethyl)benzothiazole-2-thione
• 英文别名: 3-{[2-(Pyridin-3-yl)piperidin-1-yl]methyl}-1,3-benzothiazole-2(3H)-thione；3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione
• CAS: 63771-10-8
• 化学式: C₁₈H₁₉N₃S₂
• 分子量: 341.501
• InChiKey: JEWKYPNLTXUUMW-UHFFFAOYSA-N

物化性质

• 沸点：
  505.9±60.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  76.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 2-巯基苯并噻唑 、 (±)-毒藜碱 以68.66%的产率得到1-(anabasin-1-ylmethyl)benzothiazole-2-thione
  参考文献：
  名称：

  Synthesis and spatial structure of 1-(cytisin-1-ylmethyl)benzimidazole-2-thione

  摘要：

  New derivatives of cytisine and anabasine alkaloids containing benzothiazole and benzimidazole fragments were discussed. Physicochemical characteristics of the new compounds were determined. The structure of 1-(cytisin-1-yl-methyl)benzimidazole-2-thione was studied by X-ray diffraction analysis.

  DOI：

  10.1134/s1070363213060169

文献信息

• Synthesis and spatial structure of 1-(cytisin-1-ylmethyl)benzimidazole-2-thione
  作者：A. M. Gazaliev、M. K. Ibraev、M. B. Isabaeva、Zh. A. Ibataev

  DOI：10.1134/s1070363213060169

  日期：2013.6

  New derivatives of cytisine and anabasine alkaloids containing benzothiazole and benzimidazole fragments were discussed. Physicochemical characteristics of the new compounds were determined. The structure of 1-(cytisin-1-yl-methyl)benzimidazole-2-thione was studied by X-ray diffraction analysis.