1,2-Benzisothiazol-3-carbonsaeure-ethylester | 40991-36-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 1,2-Benzisothiazol-3-carbonsaeure-ethylester
• 英文别名: benzo[d]isothiazole-3-carboxylic acid ethyl ester；benz[d]isothiazole-3-carboxylic acid ethyl ester；Benz[d]isothiazol-3-carbonsaeure-aethylester；Ethyl 1,2-benzothiazole-3-carboxylate
• CAS: 40991-36-4
• 化学式: C₁₀H₉NO₂S
• 分子量: 207.253
• InChiKey: RDPMGFSKCSGVIX-UHFFFAOYSA-N

物化性质

• 沸点：
  270.0±23.0 °C(Predicted)
• 密度：
  1.290±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,2-Benzisothiazol-3-carbonsaeure-ethylester 在 甲基磺酰氯 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 16.5h， 生成 N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-N-methyl-1,2-benzothiazole-3-carboxamide
  参考文献：
  名称：

  Benzisoxazole- and Benzisothiazole-3-carboxamides as Potential Atypical Antipsychotic Agents

  摘要：

  A series of benzisoxazole- and benzisothiazole-3-carboxamides has been prepared and tested for potential antipsychotic activity. In general, the compounds showed an affinity for dopamine D-2 and serotonin 5HT(2A) and 5HT(1A) receptors. Several Members of this series have demonstrated activity in animal models predictive of potential antipsychotic activity. In addition, compounds 18, 19, 22, 27, 28, 43, and 44 have also shown a potential for reduced EPS liability as suggested by the ratio of activity seen in mesolimbic-mediated vs nigrostriatal-mediated behavioral assays.

  DOI：

  10.1021/jm00041a009
• 作为产物：
  描述：

  1,2-苯并异噻唑-3-羧胺 、 乙醇 在 盐酸 作用下， 生成 1,2-Benzisothiazol-3-carbonsaeure-ethylester
  参考文献：
  名称：

  Stolle, Chemische Berichte, 1925, vol. 58, p. 2096

  摘要：

  DOI：

文献信息

• Indoles, 1h-indazoles, 1,2-benzisoxazoles, 1,2-benzoisothiazoles, and preparation and uses thereof
  申请人：Xie Wenge

  公开号：US20050250808A1

  公开（公告）日：2005-11-10

  The present invention relates generally to the field of ligands for nicotinic acetylcholine receptors (nACh receptors), activation of nACh receptors, and the treatment of disease conditions associated with defective or malfunctioning nicotinic acetylcholine receptors, especially of the brain. Further, this invention relates to novel compounds (indazoles and benzothiazoles), which act as ligands for the α7 nACh receptor subtype, methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本发明一般涉及尼古丁型乙酰胆碱受体（nACh受体）的配体领域，nACh受体的激活，以及与缺陷或功能异常的尼古丁型乙酰胆碱受体相关的疾病状况的治疗，尤其是大脑的治疗。此外，本发明涉及新型化合物（吲唑和苯并噻唑），其作为α7 nACh受体亚型的配体，制备此类化合物的方法，含有此类化合物的组合物，以及使用这些方法。
• Indoles, 1H-indazoles, 1,2-benzisoxazoles, and 1,2-benzisothiazoles, and preparation and uses thereof
  申请人：Xie Wenge

  公开号：US20050176754A1

  公开（公告）日：2005-08-11

  The present invention relates generally to the field of ligands for nicotinic acetylcholine receptors (nAChR), activation of nAChRs, and the treatment of disease conditions associated with defective or malfunctioning nicotinic acetylcholine receptors, especially of the brain. Further, this invention relates to novel compounds for example, indoles, 1H-indazoles, 1,2-benzisoxazoles, and 1,2-benzisothiazoles, which act as ligands for the α7 nAChR subtype, methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本发明涉及尼古丁乙酰胆碱受体（nAChR）配体、nAChR的激活以及与缺陷或失灵的尼古丁乙酰胆碱受体相关的疾病情况的治疗，特别是大脑的疾病情况。此外，本发明还涉及新型化合物，例如吲哚、1H-吲唑、1,2-苯并异噁唑和1,2-苯并异硫嗪，它们作为α7 nAChR亚型的配体，制备这些化合物的方法，含有这些化合物的组合物以及其使用方法。
• INDOLES, 1H-INDAZOLES, 1,2-BENZISOXAZOLES, AND 1,2-BENZISOTHIAZOLES, AND PREPARATION AND USES THEREOF
  申请人：XIE Wenge

  公开号：US20090088437A1

  公开（公告）日：2009-04-02

  The present invention relates generally to the field of ligands for nicotinic acetylcholine receptors (nAChR), activation of nAChRs, and the treatment of disease conditions associated with defective or malfunctioning nicotinic acetylcholine receptors, especially of the brain. Further, this invention relates to novel compounds for example, indoles, 1H-indazoles, 1,2-benzisoxazoles, and 1,2-benzisothiazoles, which act as ligands for the α7 nAChR subtype, methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本发明涉及尼古丁乙酰胆碱受体（nAChR）配体、nAChR的激活以及与缺陷或功能失调的尼古丁乙酰胆碱受体相关的疾病状态的治疗，特别是与大脑相关的疾病状态。此外，本发明涉及新型化合物，例如吲哚、1H-吲哚唑、1,2-苯并异噁唑和1,2-苯并异硫噻唑，它们作为α7 nAChR亚型的配体，制备这种化合物的方法，含有这种化合物的组合物以及使用这种化合物的方法。
• INDOLES, 1H-INDAZOLES, 1,2-BENZISOXAZOLES, 1,2-BENZOISOTHIAZOLES, AND PREPARATION AND USES THEREOF
  申请人：Xie Wenge

  公开号：US20090118232A1

  公开（公告）日：2009-05-07

  The present invention relates generally to the field of ligands for nicotinic acetylcholine receptors (nACh receptors), activation of nACh receptors, and the treatment of disease conditions associated with defective or malfunctioning nicotinic acetylcholine receptors, especially of the brain. Further, this invention relates to novel compounds (indazoles and benzothiazoles), which act as ligands for the α7 nACh receptor subtype, methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本发明涉及乙酰胆碱受体配体(nACh受体)、nACh受体的激活以及与缺陷或失灵的乙酰胆碱受体相关的疾病状态的治疗，特别是大脑的治疗领域。此外，本发明涉及新型化合物(吲唑和苯并噻唑)，这些化合物作为α7 nACh受体亚型的配体，制备这些化合物的方法，含有这些化合物的组合物以及使用这些组合物的方法。
• Hrib Nicholas J., Jurcak John G., Burgher Kendra L., Conway Paul G., Hart+, J. Med. Chem, 37 (1994) N 15, S 2308-2314
  作者：Hrib Nicholas J., Jurcak John G., Burgher Kendra L., Conway Paul G., Hart+

  DOI：——

  日期：——