4-(5-chloro-pyridin-2-yloxy)-3-trifluoromethylaniline | 111986-80-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(5-chloro-pyridin-2-yloxy)-3-trifluoromethylaniline
• 英文别名: 4-(5-chloro-2-pyridyloxy)-3-trifluoromethylaniline；4-(5-chloropyridin-2-yl)oxy-3-(trifluoromethyl)aniline
• CAS: 111986-80-2
• 化学式: C₁₂H₈ClF₃N₂O
• 分子量: 288.657
• InChiKey: IQIMIKCFQSFVCJ-UHFFFAOYSA-N

物化性质

• 沸点：
  351.7±42.0 °C(Predicted)
• 密度：
  1.436±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  48.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-nitrobenzoyl isocyanate 、 4-(5-chloro-pyridin-2-yloxy)-3-trifluoromethylaniline 以 1,4-二氧六环 为溶剂， 生成 N-(2-nitrobenzoyl)-N'-[4-(5-chloro-pyridin-2-yloxy)-3-trifluoromethylphenyl]urea
  参考文献：
  名称：

  Synthesis and Antitumor Activities of Novel Benzoylphenylurea Derivatives.

  摘要：

  合成了七十种新的苯甲酰苯基脲化合物，并对其在体内对P388白血病的抗肿瘤活性进行了研究。N-(2-硝基苯甲酰)-N'-[4-(2-吡啶基氧)苯基]脲在腹腔注射或口服给药时显示出最高的抗肿瘤活性。研究了它们的结构-活性关系，特别关注每个芳环上取代基的位置和种类。

  DOI：

  10.1248/cpb.39.2308
• 作为产物：
  描述：

  2-(5-chloro-2-pyridyloxy)-5-nitrobenzotrifluoride 在 铁粉 、 溶剂黄146 作用下， 生成 4-(5-chloro-pyridin-2-yloxy)-3-trifluoromethylaniline
  参考文献：
  名称：

  Synthesis and Antitumor Activities of Novel Benzoylphenylurea Derivatives.

  摘要：

  合成了七十种新的苯甲酰苯基脲化合物，并对其在体内对P388白血病的抗肿瘤活性进行了研究。N-(2-硝基苯甲酰)-N'-[4-(2-吡啶基氧)苯基]脲在腹腔注射或口服给药时显示出最高的抗肿瘤活性。研究了它们的结构-活性关系，特别关注每个芳环上取代基的位置和种类。

  DOI：

  10.1248/cpb.39.2308

文献信息

• N-benzoyl urea compounds, antitumorous compositions containing them
  申请人：Ishihara Sangyo Kaisha Ltd.

  公开号：US04863924A1

  公开（公告）日：1989-09-05

  An N-benzoyl urea compound having the formula: ##STR1## wherein X is a hydrogen atom, a halogen atom or a nitro group, n is an integer of from 1 to 3, and Q is ##STR2## wherein Y.sub.1 is an unsubstituted or substituted alkyl group, or an alkoxy or alkoxycarbonyl group with its alkyl moiety unsubstituted or substituted, Y.sub.2 is a hydrogen atom, a halogen atom, a nitro group, an unsubstituted or substituted alkyl group, or an alkoxy or alkoxycarbonyl group with its alkyl moiety unsubstituted or substituted, Z is a hydrogen atom, a halogen atom, a trifluoromethyl group or a nitro group, and each of A and B is .dbd.CH-- or a nitrogen atom, provided that one of A and B is .dbd.CH-- and the other is a nitrogen atom, with the provisos (1) that when Q is ##STR3## where when X is a hydrogen atom and Y.sub.1 is an alkyl group, Z is not a hydrogen atom, a halogen atom nor a trifluoromethyl group, and (2) that when Q is ##STR4## wherein A is a nitrogen atom and Y.sub.1 is a trifluoromethyl group, Y.sub.2 is other than a hydrogen atom.

  一种具有以下化学式的N-苯甲酰脲化合物：其中X是氢原子、卤素原子或硝基基团，n是1到3之间的整数，Q是其中Y1是未取代或取代的烷基基团，或者是烷氧基或烷氧羰基基团，其烷基基团未取代或取代，Y2是氢原子、卤素原子、硝基基团、未取代或取代的烷基基团，或者是烷氧基或烷氧羰基基团，其烷基基团未取代或取代，Z是氢原子、卤素原子、三氟甲基基团或硝基基团，A和B中的每一个是.dbd.CH--或氮原子，前提是A和B中的一个是.dbd.CH--，另一个是氮原子，条件是（1）当Q是时，其中当X是氢原子且Y1是烷基时，Z不是氢原子、卤素原子或三氟甲基基团，以及（2）当Q是时，其中A是氮原子且Y1是三氟甲基基团时，Y2不是氢原子。
• N-Benzoyl urea compounds, antitumorous compositions containing them, and process for their preparation
  申请人：ISHIHARA SANGYO KAISHA, LTD.

  公开号：EP0226104A2

  公开（公告）日：1987-06-24

  An N-benzoyl urea compound having the formula: wherein X is a hydrogen atom, a halogen atom or a nitro group, n is an integer of from 1 to 3, and Q is wherein Y, is an unsubstituted or substituted alkyl group, or an alkoxy or alkoxycarbonyl group with its alkyl moiety unsubstituted or substituted, Y2 is a hydrogen atom, a halogen atom, a nitro group, an unsubstituted or substituted alkyl group, or an alkoxy or alkoxycarbonyl group with its alkyl moiety unsubstituted or substituted, Z is a hydrogen atom, a halogen atom, a trifluoromethyl group or a nitro group, and each of A and B is =CH- or a nitrogen atom, provided that one of A and B is =CH- and the other is a nitrogen atom, with the provisos (1) that when Q is where when X is a hydrogen atom and Y, is an alkyl group, Z is not a hydrogen atom, a halogen atom nor a trifluoromethyl group, and (2) that when Q is wherein A is a nitrogen atom and Y, is a trifluoromethyl group, Y2 is other than a hydrogen atom.

  一种 N-苯甲酰基脲化合物，其式如下 其中 X 是氢原子、卤素原子或硝基，n 是 1 至 3 的整数，Q 是 其中 Y 是未取代或取代的烷基，或其烷基未取代或取代的烷氧基或烷氧羰基， Y2 是氢原子、卤素原子、硝基、未取代或取代的烷基、或烷氧基或烷氧基羰基，其烷基未被取代或取代，Z 是氢原子、卤素原子、三氟甲基或硝基，A 和 B 中的每一个是 =CH- 或氮原子，条件是 A 和 B 中的一个是 =CH-，另一个是氮原子，但书 (1) 当 Q 是 其中 X 为氢原子，Y 为烷基时，Z 不是氢原子、卤素原子或三氟甲基，以及 (2) 当 Q 为 其中 A 为氮原子，Y 为三氟甲基时，Y2 不是氢原子。
• XAGA, TAKAXIRO;YAMADA, SYUJTI;SUGI, XIDEHO;KOYANAGI, TORU;OKADA, XIROSI
  作者：XAGA, TAKAXIRO、YAMADA, SYUJTI、SUGI, XIDEHO、KOYANAGI, TORU、OKADA, XIROSI

  DOI：——

  日期：——
• US4863924A
  申请人：——

  公开号：US4863924A

  公开（公告）日：1989-09-05
• Synthesis and Antitumor Activities of Novel Benzoylphenylurea Derivatives.
  作者：Hiroshi OKADA、Tohru KOYANAGI、Nobutoshi YAMDA、Takahiro HAGA

  DOI：10.1248/cpb.39.2308

  日期：——

  Seventy novel benzoylphenylurea compounds were synthesized and their antitumor activities were examined in vivo against P388 leukemia. N-(2-Nitrobenzoyl)-N'-[4-(2-pyrimidinyloxy)phenyl]ureas showed the highest antitumor activities when dosed intraperitoneally or orally. Their structure-activity relationships were examined with particular focus on the position and the variety of subsitituent on each aryl ring.

  合成了七十种新的苯甲酰苯基脲化合物，并对其在体内对P388白血病的抗肿瘤活性进行了研究。N-(2-硝基苯甲酰)-N'-[4-(2-吡啶基氧)苯基]脲在腹腔注射或口服给药时显示出最高的抗肿瘤活性。研究了它们的结构-活性关系，特别关注每个芳环上取代基的位置和种类。