3-(1-(2-苯并噁唑)肼基)丙腈 | 93794-06-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 3-(1-(2-苯并噁唑)肼基)丙腈
• 英文名称: 3-<1-(2-benzoxazolyl)hydrazino>propanenitrile
• 英文别名: 3-(1-(2-Benzoxazolyl)hydrazino)propanenitrile；3-[amino(1,3-benzoxazol-2-yl)amino]propanenitrile
• CAS: 93794-06-0
• 化学式: C₁₀H₁₀N₄O
• 分子量: 202.216
• InChiKey: BTWPJQHMHFDOPH-UHFFFAOYSA-N

物化性质

• 熔点：
  167-170°
• 沸点：
  405.5±47.0 °C(Predicted)
• 密度：
  1.338±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 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：
  79.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  3-(1-(2-苯并噁唑)肼基)丙腈 在 sodium tetrahydroborate 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 乙醇 、 苯 为溶剂， 反应 2.5h， 生成 3-[1-(2-benzoxazolyl)-2-methylhydrazino]propanenitrile
  参考文献：
  名称：

  3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives: inhibitors of immune complex induced inflammation

  摘要：

  3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives were evaluated in the dermal and pleural reverse passive Arthus reactions in the rat. In the pleural test these compounds were effective in reducing exudate volume and accumulation of white blood cells. This pattern of activity was similar to that of hydrocortisone and different from that of indomethacin. The structural requirements for inhibiting the Arthus reactions were studied by systematic chemical modification of 1. These structure-activity relationship studies revealed that nitrogen 1' of the hydrazino group is essential for activity and must be electron rich, whereas chemical modifications of other sites of 1 had only a modest effect on activity.

  DOI：

  10.1021/jm00117a010
• 作为产物：
  描述：

  2-巯基苯并恶唑 在 sodium hydroxide 、 五氯化磷 、 一水合肼 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 苯 为溶剂， 反应 3.0h， 生成 3-(1-(2-苯并噁唑)肼基)丙腈
  参考文献：
  名称：

  3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives: inhibitors of immune complex induced inflammation

  摘要：

  3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives were evaluated in the dermal and pleural reverse passive Arthus reactions in the rat. In the pleural test these compounds were effective in reducing exudate volume and accumulation of white blood cells. This pattern of activity was similar to that of hydrocortisone and different from that of indomethacin. The structural requirements for inhibiting the Arthus reactions were studied by systematic chemical modification of 1. These structure-activity relationship studies revealed that nitrogen 1' of the hydrazino group is essential for activity and must be electron rich, whereas chemical modifications of other sites of 1 had only a modest effect on activity.

  DOI：

  10.1021/jm00117a010

文献信息

• HAVIV, F.;RATAJCZYK, J. D.;FISCHER, F. E.
  作者：HAVIV, F.、RATAJCZYK, J. D.、FISCHER, F. E.

  DOI：——

  日期：——
• HAVIV, FORTUNA;RATAJCZYK, JAMES D.;DENET, ROBERT W.;KERDESKY, FRANCIS A.;+, J. MED. CHEM., 31,(1988) N 9, C. 1719-1728
  作者：HAVIV, FORTUNA、RATAJCZYK, JAMES D.、DENET, ROBERT W.、KERDESKY, FRANCIS A.、+

  DOI：——

  日期：——
• (1-(2-BENZOXAZOLYL)HYDRAZINO)ALKYL NITRILE DERIVATIVES
  申请人：ABBOTT LABORATORIES

  公开号：EP0091468A1

  公开（公告）日：1983-10-19
• EP0091468A4
  申请人：——

  公开号：EP0091468A4

  公开（公告）日：1985-07-01
• US4476137A
  申请人：——

  公开号：US4476137A

  公开（公告）日：1984-10-09