2-(3,3,5,5-tetramethylcyclohexyl)phenylamine oxalic acid salt | 915769-95-8

• 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: 2-(3,3,5,5-tetramethylcyclohexyl)phenylamine oxalic acid salt
• 英文别名: 2-(3,3,5,5-tetramethylcyclohexyl)phenylamine oxalate；2-(3,3,5,5-Tetramethylcyclohexyl)phenylamine oxalate；oxalic acid;2-(3,3,5,5-tetramethylcyclohexyl)aniline
• CAS: 915769-95-8
• 化学式: C₂H₂O₄*C₁₆H₂₅N
• 分子量: 321.417
• InChiKey: NVDPXGIZIFLQEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  101
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(3,3,5,5-tetramethylcyclohexyl)phenylamine oxalic acid salt 在 氢氧化钾 作用下， 以 水 、 甲苯 为溶剂， 反应 0.5h， 以98.8%的产率得到2-(3,3,5,5-tetramethylcyclohexyl)phenylaniline
  参考文献：
  名称：

  WO2006/126635

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(3,3,5,5-tetramethylcyclohexyl)phenylaniline 、 草酸 以 正庚烷 、 乙酸乙酯 为溶剂， 反应 66.0h， 以to give 4.13 g of the title compound as white crystals的产率得到2-(3,3,5,5-tetramethylcyclohexyl)phenylamine oxalic acid salt
  参考文献：
  名称：

  Intermediate in Production of [2-(3,3,5,5-Tetramethylcyclohexyl)phenyl]Piperazine Compound

  摘要：

  下列一般公式所代表的化合物或其盐，在制备具有优异细胞黏附抑制作用和细胞侵袭抑制作用的[2-(3,3,5,5-四甲基环己基)苯基]哌嗪化合物的过程中，作为有用的中间体。因此，该化合物可用作治疗或预防各种由白细胞黏附和侵袭引起的炎症性疾病和自身免疫性疾病的药物，如炎症性肠病（尤其是溃疡性结肠炎或克罗恩病）、肠易激综合征、类风湿性关节炎、银屑病、多发性硬化症、哮喘和特应性皮炎。其中，R1和R2分别表示氢或氨基保护基，或R1和R2结合形成可选取代的吡咯环。

  公开号：

  US20090163715A1

文献信息

• 1,2-di(cyclic) substituted benzene compounds
  申请人：Kawahara Tetsuya

  公开号：US20060276465A1

  公开（公告）日：2006-12-07

  A compound represented by the following general formula (1) or (100), a salt thereof or a hydrate of the foregoing has excellent cell adhesion inhibitory action or cell infiltration inhibitory action, and is useful as a therapeutic or prophylactic agent for various inflammatory diseases and autoimmune diseases associated with adhesion and infiltration of leukocytes, such as inflammatory bowel disease (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis. wherein R 10 represents optionally substituted cycloalkyl, etc., R 20-23 represent hydrogen, alkyl, alkoxy, etc., R 30-32 represent hydrogen, alkyl, oxo, etc., and R40 represents optionally substituted alkyl, etc. And A compound represented by the following general formula (1) or (100), a salt thereof or a hydrate of the foregoing has excellent cell adhesion inhibitory action or cell infiltration inhibitory action, and is useful as a therapeutic or prophylactic agent for various inflammatory diseases and autoimmune diseases associated with adhesion and infiltration of leukocytes, such as inflammatory bowel disease (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis. wherein R 10 represents 5- to 10-membered cycloalkyl etc. optionally substituted with hydroxyl etc., R 30 , R 31 and R 32 may be the same or different and each represents hydrogen etc., R 40 represents C1-10 alkyl etc. optionally substituted with hydroxyl etc., n represents an integer of 0, 1 or 2, X 1 represents CH or nitrogen, and R 20 , R 21 , R 22 and R 23 may be the same or different and each represents hydrogen etc.

  以下通式（1）或（100）所代表的化合物，其盐或水合物，具有优良的细胞黏附抑制作用或细胞浸润抑制作用，可用作治疗或预防与白细胞黏附和浸润相关的各种炎症性疾病和自身免疫疾病的药物，例如炎症性肠病（特别是溃疡性结肠炎或克罗恩病）、肠易激综合症、类风湿性关节炎、牛皮癣、多发性硬化症、哮喘和特应性皮炎。其中，R10表示可选取代的环烷基等，R20-23表示氢、烷基、烷氧基等，R30-32表示氢、烷基、氧代等，R40表示可选取代的烷基等。另外，以下通式（1）或（100）所代表的化合物，其盐或水合物，具有优良的细胞黏附抑制作用或细胞浸润抑制作用，可用作治疗或预防与白细胞黏附和浸润相关的各种炎症性疾病和自身免疫疾病的药物，例如炎症性肠病（特别是溃疡性结肠炎或克罗恩病）、肠易激综合症、类风湿性关节炎、牛皮癣、多发性硬化症、哮喘和特应性皮炎。其中，R10表示5-到10-成员环烷基等，可选取代为羟基等，R30、R31和R32可以相同也可以不同，每个表示氢等，R40表示可选取代的C1-10烷基等，可选取代为羟基等，n表示0、1或2，X1表示CH或氮，R20、R21、R22和R23可以相同也可以不同，每个表示氢等。
• Crystal and Salt of 1-Cyclopropylmethyl-4-[2-(3,3,5,5-Tetramethylcyclohexyl)Phenyl]Piperazine
  申请人：Kotake Makoto

  公开号：US20080161566A1

  公开（公告）日：2008-07-03

  Salts and crystals of 1-cyclopropylmethyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine have excellent cell adhesion inhibitory action and cell infiltration inhibitory action, and are useful as therapeutic or prophylactic agents for various inflammatory diseases and autoimmune diseases associated with adhesion and infiltration of leukocytes, such as inflammatory bowel disease (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis.

  1-环丙基甲基-4-[2-(3,3,5,5-四甲基环己基)苯基]哌嗪的盐和晶体具有极好的细胞黏附抑制作用和细胞浸润抑制作用，可用作治疗或预防与白细胞黏附和浸润有关的各种炎症性疾病和自身免疫性疾病的药物，例如炎症性肠病（尤其是溃疡性结肠炎或克罗恩病）、肠易激综合征、类风湿性关节炎、银屑病、多发性硬化症、哮喘和特应性皮炎。
• Intermediate in Production of [2-(3,3,5,5-Tetramethylcyclohexyl)phenyl]Piperazine Compound
  申请人：Nagai Mitsuo

  公开号：US20090163715A1

  公开（公告）日：2009-06-25

  A compound represented by the general formula below or a salt thereof is a useful intermediate in the production of a [2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine compound that has excellent cell adhesion inhibitory effect and cell invasion inhibitory effect and therefore is useful as a therapeutic or prophylactic agent for various inflammatory diseases and autoimmune diseases induced by the adhesion and invasion of leukocytes, such as inflammatory bowel diseases (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis. wherein R 1 and R 2 independently represent hydrogen or a protecting group for an amino group, or R 1 and R 2 bond together to form an optionally substituted pyrrole ring.

  下列一般公式所代表的化合物或其盐，在制备具有优异细胞黏附抑制作用和细胞侵袭抑制作用的[2-(3,3,5,5-四甲基环己基)苯基]哌嗪化合物的过程中，作为有用的中间体。因此，该化合物可用作治疗或预防各种由白细胞黏附和侵袭引起的炎症性疾病和自身免疫性疾病的药物，如炎症性肠病（尤其是溃疡性结肠炎或克罗恩病）、肠易激综合征、类风湿性关节炎、银屑病、多发性硬化症、哮喘和特应性皮炎。其中，R1和R2分别表示氢或氨基保护基，或R1和R2结合形成可选取代的吡咯环。
• CRYSTAL AND SALT OF 1-CYCLOPROPYLMETHYL-4-Ý2-(3,3,5,5)-TETRAMETHYLCYCLOHEXYL)PHENYL¨PIPERAZINE
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1832580A1

  公开（公告）日：2007-09-12

  Salts and crystals of 1-cyclopropylmethyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine have excellent cell adhesion inhibitory action and cell infiltration inhibitory action, and are useful as therapeutic or prophylactic agents for various inflammatory diseases and autoimmune diseases associated with adhesion and infiltration of leukocytes, such as inflammatory bowel disease (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis.

  1- 环丙基甲基-4-[2-(3,3,5,5-四甲基环己基)苯基]哌嗪的盐类和晶体具有极佳的细胞粘附抑制作用和细胞浸润抑制作用，可用作与白细胞粘附和浸润有关的各种炎症性疾病和自身免疫性疾病的治疗剂或预防剂、如炎症性肠病（特别是溃疡性结肠炎或克罗恩病）、肠易激综合征、类风湿性关节炎、银屑病、多发性硬化症、哮喘和特应性皮炎。
• INTERMEDIATE IN PRODUCTION OF [2-(3,3,5,5-TETRAMETHYLCYCLOHEXYL)PHENYL]PIPERAZINE COMPOUND
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1889827A1

  公开（公告）日：2008-02-20

  A compound represented by the general formula below or a salt thereof is a useful intermediate in the production of a [2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine compound that has excellent cell adhesion inhibitory effect and cell invasion inhibitory effect and therefore is useful as a therapeutic or prophylactic agent for various inflammatory diseases and autoimmune diseases induced by the adhesion and invasion of leukocytes, such as inflammatory bowel diseases (particularly ulcerative colitis or Crohn's disease), irritable bowel syndrome, rheumatoid arthritis, psoriasis, multiple sclerosis, asthma and atopic dermatitis. wherein R1 and R2 independently represent hydrogen or a protecting group for an amino group, or R1 and R2 bond together to form an optionally substituted pyrrole ring.

  下式通式所代表的化合物或其盐是生产[2-(3,3,5,5-四甲基环己基)苯基]哌嗪化合物的有用中间体，该化合物具有极佳的细胞粘附抑制作用和细胞侵袭抑制作用，因此可用作由白细胞粘附和侵袭诱发的各种炎症性疾病和自身免疫性疾病的治疗剂或预防剂、如炎症性肠病（特别是溃疡性结肠炎或克罗恩病）、肠易激综合征、类风湿性关节炎、银屑病、多发性硬化症、哮喘和特应性皮炎。 其中 R1 和 R2 独立地代表氢或氨基的保护基团，或 R1 和 R2 键合形成任选取代的吡咯环。