tris-(hydroxymethyl)methylammonium-2-(2,6-dichloroanilino)phenylacetate | 86522-09-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tris-(hydroxymethyl)methylammonium-2-(2,6-dichloroanilino)phenylacetate
• 英文别名: 2-[2-(2,6-Dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
• CAS: 86522-09-0
• 化学式: C₄H₁₂NO₃*C₁₄H₁₀Cl₂NO₂
• 分子量: 417.289
• InChiKey: NJTLAOVYRDBVEY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.31
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  113
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  双氯芬酸 生成 tris-(hydroxymethyl)methylammonium-2-(2,6-dichloroanilino)phenylacetate
  参考文献：
  名称：

  摘要：

  DOI：

文献信息

• Pharmaceutical preparations for topical application which contain salts
  申请人：Ciba-Geigy Corporation

  公开号：US04407824A1

  公开（公告）日：1983-10-04

  The invention relates to pharmaceutical preparations for topical application which contain salts of alkanecarboxylic acids, in particular compounds of the formula ##STR1## wherein R.sub.1 is a group of the formula ##STR2## wherein X.sub.1 and X.sub.2 are hydrogen and X.sub.3 is isobutyl, or X.sub.1 and X.sub.3 are hydrogen and X.sub.2 is benzoyl, or X.sub.1 is hydrogen, X.sub.2 is chlorine, and X.sub.3 is 3-pyrrolin-1-yl, or X.sub.1 is hydrogen, X.sub.2 is a group of the formula --CH.dbd.CH--C(OCH.sub.3).dbd.CH--X.sub.4, and X.sub.3 together with X.sub.4 are a bond, and R.sub.2 is methyl, or X.sub.2 and X.sub.3 are hydrogen and X.sub.1 is 2,6-dichloroanilino, and R.sub.2 is hydrogen, or R.sub.1 is a group of the formula ##STR3## wherein X.sub.5 is the common bond with the methine group in formula I, X.sub.6 and X.sub.7 are hydrogen, X.sub.8 is p-methylbenzoyl, Y is a nitrogen atom, and X.sub.9 is a methyl group, or X.sub.5 is a methyl group, X.sub.6 is a common bond with the methine group in formula I, X.sub.7 is a group of the formula --CH.dbd.C(OCH.sub.3)--CH.dbd.CH--X.sub.10, X.sub.8 together with X.sub.10 are a bond, Y is a nitrogen atom and X.sub.9 is p-chlorobenzoyl, or X.sub.5 is a methyl group, X.sub.6 is the common bond with the methine group in formula I, X.sub.7 is a group of the formula --CH.dbd.C(F)--CH.dbd.CH--X.sub.11, X.sub.8 together with X.sub.11 are a bond, Y is a carbon atom and X.sub.9 is (p-methanesulfinylphenyl)methylene, and R.sub.2 is hydrogen, and each of R.sub.3, R.sub.4 and R.sub.5 independently is hydrogen, an aliphatic radical, or two of R.sub.3, R.sub.4 and R.sub.5 together are a bivalent aliphatic radical, unsubstituted or substituted or interrupted by aza, oxa or thia, with the proviso that at least one of R.sub.3, R.sub.4 and R.sub.5 is different from hydrogen, optionally in the form of an isomer, together with conventional carriers and/or excipients for topical application. The invention also relates to the production of these preparations and also to novel compounds of the formula I and a process for their production. The compounds of the formula I are suitable for use as anti-inflammatory agents and/or analgesics for topical application.

  该发明涉及用于局部应用的药物制剂，其包含烷基羧酸盐，特别是具有以下结构的化合物：其中R.sub.1是以下结构的基团：其中X.sub.1和X.sub.2是氢，X.sub.3是异丁基；或者X.sub.1和X.sub.3是氢，X.sub.2是苯甲酰基；或者X.sub.1是氢，X.sub.2是氯，X.sub.3是3-吡咯烯-1-基；或者X.sub.1是氢，X.sub.2是--CH.dbd.CH--C(OCH.sub.3).dbd.CH--X.sub.4结构基团，X.sub.3和X.sub.4是键合；R.sub.2是甲基；或者X.sub.2和X.sub.3是氢，X.sub.1是2,6-二氯苯胺基，R.sub.2是氢；或者R.sub.1是以下结构的基团：其中X.sub.5是与式I中的甲烯基团共价键，X.sub.6和X.sub.7是氢，X.sub.8是对甲苯甲酰基，Y是氮原子，X.sub.9是甲基；或者X.sub.5是甲基，X.sub.6是与式I中的甲烯基团共价键，X.sub.7是--CH.dbd.C(OCH.sub.3)--CH.dbd.CH--X.sub.10结构基团，X.sub.8和X.sub.10是键合，Y是氮原子，X.sub.9是对氯苯甲酰基；或者X.sub.5是甲基，X.sub.6是与式I中的甲烯基团共价键，X.sub.7是--CH.dbd.C(F)--CH.dbd.CH--X.sub.11结构基团，X.sub.8和X.sub.11是键合，Y是碳原子，X.sub.9是(p-甲烷磺酰基苯基)甲烯基，R.sub.2是氢，且R.sub.3、R.sub.4和R.sub.5中的每一个独立地是氢、脂肪基，或者R.sub.3、R.sub.4和R.sub.5中的两个共同构成双价脂肪基，未经取代或被氮、氧或硫替代或中断，但要求R.sub.3、R.sub.4和R.sub.5中至少一个与氢不同，可选地以异构体的形式存在，同时含有用于局部应用的常规载体和/或赋形剂。该发明还涉及这些制剂的生产以及公式I的新化合物，以及其生产工艺。公式I的化合物适用于作为局部应用的抗炎药和/或止痛药。
• ——
  作者：

  DOI：——

  日期：——
• US4407824A
  申请人：——

  公开号：US4407824A

  公开（公告）日：1983-10-04
• US4551475A
  申请人：——

  公开号：US4551475A

  公开（公告）日：1985-11-05
• US4619926A
  申请人：——

  公开号：US4619926A

  公开（公告）日：1986-10-28