2-[3,5-二氯-4-[(4-氯苯基)甲基]苯基]-1,2,4-三嗪-3,5(2H,4H)-二酮 | 133648-80-3

• 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: 2-[3,5-二氯-4-[(4-氯苯基)甲基]苯基]-1,2,4-三嗪-3,5(2H,4H)-二酮
• 英文名称: 2-[3,5-dichloro-4-(4-chlorobenzyl)phenyl]-1,2,4-triazine-3,5(2H,4H)-dione
• 英文别名: 2-(3,5-Dichloro-4-(4-chlorobenzyl)phenyl)-1,2,4-triazine-3,5(2H,4H)-dione；2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
• CAS: 133648-80-3
• 化学式: C₁₆H₁₀Cl₃N₃O₂
• 分子量: 382.633
• InChiKey: OKYBVAJQBYWJHL-UHFFFAOYSA-N

物化性质

• 熔点：
  184-186°C
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  61.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[3,5-二氯-4-[(4-氯苯基)甲基]苯基]-1,2,4-三嗪-3,5(2H,4H)-二酮 、 锌 以 溶剂黄146 为溶剂， 生成 2-[4-(4-chlorobenzyl)-3,5-dichlorophenyl]-hexahydro-1,2,4-triazine-3,5(3H,4H)-dione
  参考文献：
  名称：

  1, 2, 4-Triazin-3-one derivatives, production and use thereof

  摘要：

  本发明提供了一种新型的三嗪衍生物，其化学式为##STR1##其中环A是一个可选择取代的芳香基团；X是一个氧原子或硫原子；R^1和R^6分别是氢原子或可选择取代的碳氢残基或杂环基，可以通过一个杂原子连接；R^2和R^3分别独立地是氢原子、卤素原子或通过碳、氧或硫原子连接的基团，或者一起表示.dbd.S；R^4和R^5分别独立地是氢原子、卤素原子，或通过碳、氧、氮或硫原子连接的基团；R^1和R^2，以及R^5和R^6可以分别结合形成一个化学键；但是在环A是一个苯基，位置-2或4至少有一个卤素原子，X是氧原子时，R^4和R^5不能结合形成化学键，或其盐。该发明还包括一种抗原虫组合物，包括上述新型三嗪衍生物或其盐。

  公开号：

  US05994355A1
• 作为产物：
  描述：

  2,6-二氯-alpha-(4-氯苯基)-4-(4,5-二氢-3,5-二氧代-1,2,4-三嗪-2(3H)-基)苯乙酰胺 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以28%的产率得到2-[3,5-二氯-4-[(4-氯苯基)甲基]苯基]-1,2,4-三嗪-3,5(2H,4H)-二酮
  参考文献：
  名称：

  Linear discriminant and multiple regression analyses of anticoccidial triazines

  摘要：

  Quantitative structure - activity relationships among some anticoccidial 2-(substituted-phenyl)-1,2,4-triazine-3,5-(2H,4H)-diones were studied by multiple regression analysis (MRA, the Hansch approach) and by linear discriminant analysis (LDA). With MRA the potencies of these compounds are correlated with their reverse-phase HPLC retention times and their H-1 NMR chemical shifts at the 6-position. While the coefficients of the variable terms are significant, the moderate R2 (0.56) of the correlating equation suggests that predictions made from this analysis are not likely to be accurate. LDA supports the idea that these descriptors are related to potency, but the discriminant function does not lead to good classification. However, when coupled with a graphic display of the results, LDA gives a more immediate sense of the synthetic direction to take when seeking highly potent analogues. It is apparent that other important but not yet identified factors also play a role in determining the potencies of these compounds.

  DOI：

  10.1021/jm00110a023

文献信息

• Triazine derivative, production and use thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06211178B1

  公开（公告）日：2001-04-03

  The present invention provides a novel triazine derivative of the formula wherein ring A is an optionally substituted aromatic group which be; X is an oxygen or sulfur atom; R1 and R6 are each a hydrogen atom or an optionally substituted hydrocarbon residue or heterocyclic group which may bound through a hetero-atom; R2 and R3 are each independently a hydrogen atom, a halogen atom, or a group bound through a carbon, oxygen or sulfur atom, or taken together, represent ═S; R4 and R5 are each independently a hydrogen atom, a halogen atom, or a group bound through a carbon, oxygen, nitrogen or sulfur atom; R1 and R2, and R5 and R6, may each bind together to form a chemical bond; provided that where ring A is a phenyl group having at least a halogen atom in position-2 or 4 and X is an oxygen atom, R4 and R5 do not conjoinedly represent a chemical bond and an antiprotozoan composition containing the same or salt thereof.

  本发明提供了一种新型三嗪衍生物，其化学式如下：其中环A是可选取代芳基，可以是；X是氧或硫原子；R1和R6分别是氢原子或可选取代的碳氢残基或杂环基，可以通过杂原子结合；R2和R3分别独立地是氢原子、卤素原子或通过碳、氧或硫原子结合的基团，或者一起表示═S；R4和R5分别独立地是氢原子、卤素原子或通过碳、氧、氮或硫原子结合的基团；R1和R2，以及R5和R6，可以结合形成化学键；但当环A是带有2或4号位至少一个卤素原子的苯基且X是氧原子时，R4和R5不能共同表示化学键。还提供了一种含有该三嗪衍生物或其盐的抗原虫组合物。
• Method of producing triazine derivatives
  申请人：TAKEDA CHEMICAL INDUSTRIES, LTD.

  公开号：EP0737672A2

  公开（公告）日：1996-10-16

  An object of the invention is to to provide a method of triazine derivatives conveniently and in a high yield A method of producing a 1,2,4-triazin-3-one derivative represented by the formula: wherein R1 is an optionally substituted hydrocarbon residual group; X stands for carbonyl group, thiocarbonyl group or an optionally substituted methylene group; and dashed line means that a double bond may optionally be formed, which comprises by subjecting a semicarbazone derivative represented by the formula: wherein R1 stands for an optionally substituted hydrocarbon residual group; R2 and R3 stand for hydrogen, an optionally substituted hydrocarbon residual group or an electron withdrawing group; and R4 stands for an optionally substituted alkyl group to a ring-closure reaction.

  本发明的目的是提供一种方便、高产的三嗪衍生物的方法 一种生产由式表示的1,2,4-三嗪-3-酮衍生物的方法： 其中R1为任选取代的烃残基；X代表羰基、硫代羰基或任选取代的亚甲基；虚线表示可任选形成双键，该方法包括将由式表示的半咔唑酮衍生物： 其中 R1 代表任选取代的烃残基；R2 和 R3 代表氢、任选取代的烃残基或取电子基团；R4 代表任选取代的烷基。
• US5994355A
  申请人：——

  公开号：US5994355A

  公开（公告）日：1999-11-30
• US6211178B1
  申请人：——

  公开号：US6211178B1

  公开（公告）日：2001-04-03
• 1, 2, 4-Triazin-3-one derivatives, production and use thereof
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US05994355A1

  公开（公告）日：1999-11-30

  The present invention provides a novel triazine derivative of the formula ##STR1## wherein ring A is an optionally substituted aromatic group; X is an oxygen or sulfur atom; R.sup.1 and R.sup.6 are each a hydrogen atom or an optionally substituted hydrocarbon residue or heterocyclic group which may bound through a hetero-atom; R.sup.2 and R.sup.3 are each independently a hydrogen atom, a halogen atom, or a group bound through a carbon, oxygen or sulfur atom, or taken together, represent .dbd.S; R.sup.4 and R.sup.5 are each independently a hydrogen atom, a halogen-atom, or a group bound through a carbon, oxygen, nitrogen or sulfur atom; R.sup.1 and R.sup.2, and R.sup.5 and R.sup.6 may each bind together to form a chemical bond; provided that where ring A is a phenyl group having at least a halogen atom in position -2 or 4 and X is an oxygen atom, R.sup.4 and R.sup.5 do not conjoin to form a chemical bond, or a salt thereof. The invention also encompasses an antiprotozoan composition comprising the novel triazine derivative or a salt thereof.

  本发明提供了一种新型的三嗪衍生物，其化学式为##STR1##其中环A是一个可选择取代的芳香基团；X是一个氧原子或硫原子；R^1和R^6分别是氢原子或可选择取代的碳氢残基或杂环基，可以通过一个杂原子连接；R^2和R^3分别独立地是氢原子、卤素原子或通过碳、氧或硫原子连接的基团，或者一起表示.dbd.S；R^4和R^5分别独立地是氢原子、卤素原子，或通过碳、氧、氮或硫原子连接的基团；R^1和R^2，以及R^5和R^6可以分别结合形成一个化学键；但是在环A是一个苯基，位置-2或4至少有一个卤素原子，X是氧原子时，R^4和R^5不能结合形成化学键，或其盐。该发明还包括一种抗原虫组合物，包括上述新型三嗪衍生物或其盐。