3-(indazol-2-yl)propionic acid ethyl ester | 954116-91-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 3-(indazol-2-yl)propionic acid ethyl ester
• 英文别名: 3-indazol-2-yl-propionic acid ethyl ester；3-Indazol-2-yl-propionsaeure-aethylester；Ethyl 3-indazol-2-ylpropanoate
• CAS: 954116-91-7
• 化学式: C₁₂H₁₄N₂O₂
• 分子量: 218.255
• InChiKey: BTRBDORJPSNCGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(indazol-2-yl)propionic acid ethyl ester 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 2.5h， 以98%的产率得到3-(indazol-2-yl)propionic acid
  参考文献：
  名称：

  1-和2-取代吲唑的合成和结构表征：酯和羧酸衍生物

  摘要：

  描述了一系列在 N-1 和 N-2 位置被不同长度 (n = 0-6, 9, 10) 的含酯侧链 -(CH2)(n)CO2R 取代的吲唑。1H-吲唑碱性溶液对卤代酯 (X(CH2)(n)CO2R) 的亲核取代反应导致 N-1 和 N-2 异构体的混合物，其中 N-1 异构体占主导地位。酯衍生物的碱性水解允许合成相应的吲唑羧酸。所有化合物均通过多核 NMR 和 IR 光谱、MS 光谱和元素分析进行​​了充分表征；NMR光谱数据用于N-1和N-2异构体的结构分配。吲唑-2-基-乙酸 (5b) 的分子结构由 X 射线衍射确定，其显示出涉及 O2-H...N1 分子间氢键的超分子结构。

  DOI：

  10.3390/11110867
• 作为产物：
  描述：

  吲唑 、 3-氯丙酸乙酯 在 sodium ethanolate 作用下， 生成 3-(indazol-2-yl)propionic acid ethyl ester 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  v. Auwers; Kleiner, Journal fur praktische Chemie (Leipzig 1954), 1928, vol. <2> 118, p. 74,90

  摘要：

  DOI：

文献信息

• Methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds
  申请人：Singh Rajinder

  公开号：US20070060603A1

  公开（公告）日：2007-03-15

  The present invention provides methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds, as well as methods of treating, preventing or ameliorating symptoms associated with such diseases. Specific examples of autoimmune diseases that can be treated or prevented with the compounds include rheumatoid arthritis and/or its associated symptoms, systemic lups erythematosis and/or its associated symptoms and multiple sclerosis and/or its associated symptoms.
• METHODS OF TREATING OR PREVENTING AUTOIMMUNE DISEASES WITH 2,4-PYRIMIDINEDIAMINE COMPOUNDS
  申请人：Singh Rajinder

  公开号：US20070299095A1

  公开（公告）日：2007-12-27

  The present invention provides methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds, as well as methods of treating, preventing or ameliorating symptoms associated with such diseases. Specific examples of autoimmune diseases that can be treated or prevented with the compounds include rheumatoid arthritis and/or its associated symptoms, systemic lups erythematosis and/or its associated symptoms and multiple sclerosis and/or its associated symptoms.
• Methods of Treating or Preventing Autoimmune Diseases with 2,4-Pyrimidinediamine Compounds
  申请人：Singh Rajinder

  公开号：US20100125069A1

  公开（公告）日：2010-05-20

  The present invention provides methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds, as well as methods of treating, preventing or ameliorating symptoms associated with such diseases. Specific examples of autoimmune diseases that can be treated or prevented with the compounds include rheumatoid arthritis and/or its associated symptoms, systemic lups erythematosis and/or its associated symptoms and multiple sclerosis and/or its associated symptoms.
• Methods of Treating or Preventing Autoimmune Diseases With 2,4-Pyrimidinediamine Compounds
  申请人：Singh Rajinder

  公开号：US20120230984A1

  公开（公告）日：2012-09-13

  The present invention provides methods of treating or preventing autoimmune diseases with 2,4-pyrimidinediamine compounds, as well as methods of treating, preventing or ameliorating symptoms associated with such diseases. Specific examples of autoimmune diseases that can be treated or prevented with the compounds include rheumatoid arthritis and/or its associated symptoms, systemic lups erythematosis and/or its associated symptoms and multiple sclerosis and/or its associated symptoms.
• US7517886B2
  申请人：——

  公开号：US7517886B2

  公开（公告）日：2009-04-14