4-chloro-2-iodo-5-(trifluoromethyl)aniline | 852569-36-9

• 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: 4-chloro-2-iodo-5-(trifluoromethyl)aniline
• CAS: 852569-36-9
• 化学式: C₇H₄ClF₃IN
• 分子量: 321.468
• InChiKey: UIAJGKPIEJXINZ-UHFFFAOYSA-N

物化性质

• 沸点：
  290.6±40.0 °C(Predicted)
• 密度：
  2.018±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  4-chloro-2-iodo-5-(trifluoromethyl)aniline 在 吡啶 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 N-(4-chloro-2-iodo-5-trifluoromethyl-phenyl)-methanesulfonamide
  参考文献：
  名称：

  A bioisosteric approach to the discovery of indole carbinol androgen receptor ligands

  摘要：

  Two potential bioisosteres of the nonsteroidal antiandrogen bicalutamide, an imidazolidinone and an indole, were synthesized and tested for their androgen receptor binding. Indole was discovered to be a suitable bioisostere for the acyl anilide moiety in the parent compound. Several analogs in the indole series were found to be 10-fold better than bicalutamide in binding to the recombinant androgen receptor binding domain. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.08.036
• 作为产物：
  描述：

  2-氯-5-氨基三氟甲苯 在 N-碘代丁二酰亚胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 4-chloro-2-iodo-5-(trifluoromethyl)aniline
  参考文献：
  名称：

  硅定向的oxa-Pictet-Spengler环化反应和2-三甲基硅烷基三氯酚的异常二聚化。

  摘要：

  由2-（2-三甲基硅烷基-1H-吲哚-3-基）-乙醇5和各种酮或醛通过硅定向的oxa-Pictet-Spengler环化反应合成四氢吡喃并[3,4-b]吲哚6。当使用BF（3）作为催化剂用丙酮处理5个化合物中的一些时，一个不寻常的反应导致生成二聚产物7。

  DOI：

  10.1021/ol050623n

文献信息

• HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE
  申请人：Borchardt Allen J.

  公开号：US20100120741A1

  公开（公告）日：2010-05-13

  The present invention relates to compounds and methods which may be useful as inhibitors of H 1 R and/or H 4 R for the treatment or prevention of inflammatory, autoimmune, allergic, and ocular diseases.

  本发明涉及化合物和方法，这些化合物和方法可能用作H1R和/或H4R的抑制剂，用于治疗或预防炎症性、自身免疫性、过敏性和眼部疾病。
• [EN] ERAP1 MODULATORS<br/>[FR] MODULATEURS ERAP1
  申请人：GREY WOLF THERAPEUTICS LTD

  公开号：WO2021094763A1

  公开（公告）日：2021-05-20

  The present invention relates to a compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, A compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, (I) wherein: Z is a group of formula: (II) wherein P and Q are each independently CR12R13; or one of P and Q is NR14 and the other is CR12R13; the group X-Y is -NHSO2- or -SO2NH-; R1 is H, CN or alkyl; R2 is selected from COOH and a tetrazolyl group; R3 is selected from H, Cl and alkyl; R4 is selected from H and halo; R5 is selected from H, alkyl, haloalkyl, SO2-alkyl, Cl, alkoxy, OH, CN, hydroxyalkyl, alkylthio, heteroaryl, cycloalkyl, heterocycloalkyl and haloalkoxy; R6 is H; R7 is selected from H, CN, haloalkyl, halo, SO2-alkyl, heteroaryl, SO2NR16R17, CONR10R11 and alkyl, wherein said heteroaryl group is optionally substituted by one or more substituents selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; R8 is selected from H, alkyl, haloalkyl and halo; R9 is H or halo; and R10, R11, R12, R13, R14, R16 and R17 are each independently H or alkyl; R15 is selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; and m and n are each independently 0, 1, 2 or 3. Further aspects of the invention relate to such compounds for use in the field of immune-oncology and related applications.

  本发明涉及一种具有以下结构的化合物（I）或其药用可接受的盐或水合物，其中：Z是以下结构的基团（II），其中P和Q分别独立地为CR12R13；或者P和Q中的一个为NR14，另一个为CR12R13；基团X-Y为-NHSO2-或-SO2NH-；R1为H，CN或烷基；R2选自COOH和四氮唑基团；R3选自H、Cl和烷基；R4选自H和卤素；R5选自H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫醚、杂环芳基、环烷基、杂环烷基和卤代烷氧基；R6为H；R7选自H、CN、卤代烷基、卤素、SO2-烷基、杂环芳基、SO2NR16R17、CONR10R11和烷基，其中所述的杂环芳基可以选择地由一种或多种取代基选自烷基、卤素、烷氧基、CN、卤代烷基和羟基取代；R8选自H、烷基、卤代烷基和卤素；R9为H或卤素；R10、R11、R12、R13、R14、R16和R17各自独立地为H或烷基；R15选自烷基、卤素、烷氧基、CN、卤代烷基和羟基；m和n各自独立地为0、1、2或3。该发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的使用。
• Silicon-Directed Oxa-Pictet−Spengler Cyclization and an Unusual Dimerization of 2-Trimethylsilanyl Tryptophols
  作者：Xuqing Zhang、Xiaojie Li、James C. Lanter、Zhihua Sui

  DOI：10.1021/ol050623n

  日期：2005.5.1

  The tetrahydro-pyrano[3,4-b]indoles 6 were synthesized from 2-(2-trimethylsilanyl-1H-indol-3-yl)-ethanols 5 and various ketones or aldehydes through silicon-directed oxa-Pictet-Spengler cyclizations. An unusual reaction led to the dimeric products 7 when some of 5 was treated with acetone using BF(3) as the catalyst.

  由2-（2-三甲基硅烷基-1H-吲哚-3-基）-乙醇5和各种酮或醛通过硅定向的oxa-Pictet-Spengler环化反应合成四氢吡喃并[3,4-b]吲哚6。当使用BF（3）作为催化剂用丙酮处理5个化合物中的一些时，一个不寻常的反应导致生成二聚产物7。
• [EN] HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS HÉTÉROCYCLIQUES DE RÉCEPTEURS DE L'HISTAMINE DESTINÉS AU TRAITEMENT DE MALADIE
  申请人：KALYPSYS INC

  公开号：WO2011112731A2

  公开（公告）日：2011-09-15

  The present invention relates to compounds and methods which may be useful as inhibitors of H1R and/or H4R for the treatment or prevention of inflammatory, autoimmune, allergic, and ocular diseases.
• A bioisosteric approach to the discovery of indole carbinol androgen receptor ligands
  作者：James C. Lanter、James J. Fiordeliso、George F. Allan、Amy Musto、Do Won Hahn、Zhihua Sui

  DOI：10.1016/j.bmcl.2006.08.036

  日期：2006.11

  Two potential bioisosteres of the nonsteroidal antiandrogen bicalutamide, an imidazolidinone and an indole, were synthesized and tested for their androgen receptor binding. Indole was discovered to be a suitable bioisostere for the acyl anilide moiety in the parent compound. Several analogs in the indole series were found to be 10-fold better than bicalutamide in binding to the recombinant androgen receptor binding domain. (c) 2006 Elsevier Ltd. All rights reserved.