3-溴-5-氯-4-羟基苯甲腈 | 1689-86-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-溴-5-氯-4-羟基苯甲腈
• 英文名称: 3-bromo-5-chloro-4-hydroxybenzonitrile
• CAS: 1689-86-7
• 化学式: C₇H₃BrClNO
• 分子量: 232.464
• InChiKey: HUMVTCUIXLNMDF-UHFFFAOYSA-N

物化性质

• 熔点：
  163-164 °C
• 沸点：
  260.7±40.0 °C(Predicted)
• 密度：
  1.91±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  2

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氯-4-羟基苯甲腈	2-chloro-4-cyanophenol	2315-81-3	C7H4ClNO	153.568
  溴苯腈	Bromoxynil	1689-84-5	C7H3Br2NO	276.915

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	5-bromo-3-chloro-4-methoxybenzonitrile	——	C8H5BrClNO	246.491

反应信息

• 作为反应物：
  描述：

  3-溴-5-氯-4-羟基苯甲腈 在 吡啶 、 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 28.25h， 生成 3-chloro-5-(5-ethoxypentyl)-4-hydroxybenzonitrile
  参考文献：
  名称：

  Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase

  摘要：

  New tools are required to ensure the adequate control of the neglected tropical disease human African trypanosomiasis. Annual reports of infection have recently fallen to fewer than 5000 cases per year; however, current therapies are hard to administer and have safety concerns and, hence, are far from ideal. Trypanosome alternative oxidase is an exciting target for controlling the infection; it is unique to the parasite, and inhibition of this enzyme with the natural product ascofuranone has shown to clear in vivo infections. We report the synthesis and associated structure activity relationships of inhibitors based upon this natural product with correlation to T. b. brucei growth inhibition in an attempt to generate molecules that possess improved physicochemical properties and potential for use as new treatments for human African trypanosomiasis.

  DOI：

  10.1021/acsinfecdis.7b00218
• 作为产物：
  描述：

  溴苯腈 生成 3-溴-5-氯-4-羟基苯甲腈
  参考文献：
  名称：

  KOCHANY, JAN;CHOUDHRY, GHULAM GHAUS;WEBSTER, G. R. BARRIE, ARCH. ENVIRON. CONTAM. AND TOXICOL., 19,(1990) N, C. 325-331

  摘要：

  DOI：

文献信息

• [EN] HERBICIDAL COMPOUNDS<br/>[FR] COMPOSÉS HERBICIDES
  申请人：SYNGENTA CROP PROTECTION AG

  公开号：WO2021136742A1

  公开（公告）日：2021-07-08

  The present invention relates to compounds of Formula (I), or an agronomically acceptable salt of said compounds wherein R1, R2, R3 and R4 are as defined herein. The invention further relates to herbicidal compositions which comprise a compound of Formula (I) and to the use of compounds of Formula (I) for controlling weeds, in particular in crops of useful plants.

  本发明涉及式（I）化合物，或者所述化合物的农学上可接受的盐，其中R1、R2、R3和R4如本文所定义。本发明还涉及包含式（I）化合物的除草剂组合物，以及利用式（I）化合物控制杂草，特别是在有用植物作物中的用途。
• FR1375311
  申请人：——

  公开号：——

  公开（公告）日：——
• KOCHANY, JAN;CHOUDHRY, GHULAM GHAUS;WEBSTER, G. R. BARRIE, ARCH. ENVIRON. CONTAM. AND TOXICOL., 19,(1990) N, C. 325-331
  作者：KOCHANY, JAN、CHOUDHRY, GHULAM GHAUS、WEBSTER, G. R. BARRIE

  DOI：——

  日期：——
• US4436665A
  申请人：——

  公开号：US4436665A

  公开（公告）日：1984-03-13
• Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase
  作者：Ryan A. West、Thomas Cunningham、Lewis E. Pennicott、Srinivasa P. S. Rao、Simon E. Ward

  DOI：10.1021/acsinfecdis.7b00218

  日期：2018.4.13

  New tools are required to ensure the adequate control of the neglected tropical disease human African trypanosomiasis. Annual reports of infection have recently fallen to fewer than 5000 cases per year; however, current therapies are hard to administer and have safety concerns and, hence, are far from ideal. Trypanosome alternative oxidase is an exciting target for controlling the infection; it is unique to the parasite, and inhibition of this enzyme with the natural product ascofuranone has shown to clear in vivo infections. We report the synthesis and associated structure activity relationships of inhibitors based upon this natural product with correlation to T. b. brucei growth inhibition in an attempt to generate molecules that possess improved physicochemical properties and potential for use as new treatments for human African trypanosomiasis.