2-(4-chloro-2-iodophenyl)acetic acid | 936098-38-3

• 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-(4-chloro-2-iodophenyl)acetic acid
• 英文别名: (4-chloro-2-iodophenyl)acetic acid
• CAS: 936098-38-3
• 化学式: C₈H₆ClIO₂
• 分子量: 296.492
• InChiKey: SSZLDVCFUHVOHL-UHFFFAOYSA-N

物化性质

• 沸点：
  371.6±27.0 °C(Predicted)
• 密度：
  1.964±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(4-chloro-2-iodophenyl)acetic acid 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.75h， 生成 2-(4-chloro-2-iodophenyl)ethan-1-ol
  参考文献：
  名称：

  WO2008/119744

  摘要：

  公开号：
• 作为产物：
  描述：

  4-chloro-2-iodobenzylchloride 在 水 、 potassium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成 2-(4-chloro-2-iodophenyl)acetic acid
  参考文献：
  名称：

  Zwitterionic CRTh2 Antagonists

  摘要：

  A novel series of zwitterions is reported that contains potent, selective antagonists of the chemoattractant receptor-homologous expressed on Th2 lymphocytes receptor (CRTh2 or DP2). A high quality lead compound 2 was discovered from virtual screening based on the pharmacophore features present in a literature compound 1. Lead optimization through side chain modification and preliminary changes around the acid are disclosed. Optimization of physicochemical properties (log D, MWt, and HBA) allowed maintenance of high CRTh2 potency while achieving low rates of metabolism and minimization of other potential concerns such as hERG channel activity and permeability. A step-change increase in potency was achieved through addition of a single methyl group onto the piperazine ring, which gave high quality compounds suitable for progression into in vivo studies.

  DOI：

  10.1021/jm1014549

文献信息

• Novel Compounds
  申请人：Luker Timothy

  公开号：US20080255150A1

  公开（公告）日：2008-10-16

  The invention relates to substituted aryl acids as useful pharmaceutical compounds for treating respiratory disorders, pharmaceutical compositions containing them, and processes for their preparation.

  这项发明涉及用作治疗呼吸系统疾病的有用药用化合物的取代芳基酸，包含它们的药用组合物以及它们的制备过程。
• Synthesis of 2-Phenylnaphthalenes through Gold-Catalyzed Dimerization via a Highly Selective Carbon Nucleophile Pathway
  作者：Sinan Wang、Lei Zhang、Xiao Ding、Yu Zhou、Jinfang Wang、Hualiang Jiang、Hong Liu

  DOI：10.1021/jo200352j

  日期：2011.6.3

  A protocol for the facile synthesis of 2-phenylnaphthalene has been developed. The benzyl carbon acts as a nucleophilic center in the presence of the amide nitrogen and acetate oxygen, affording the selective formation of a naphthalene scaffold through the dimerization of the reactants.

  已经开发了用于容易地合成2-苯基萘的方案。在酰胺氮和乙酸氧的存在下，苄基碳充当亲核中心，通过反应物的二聚作用选择性地形成萘骨架。
• 2-Arylacetamides as Versatile Precursors for 3-Aminoisocoumarin and Homophthalimide Derivatives: Palladium-Catalyzed Cascade Double Carbonylation Reactions
  作者：Roberto Frutos-Pedreño、José-Antonio García-López

  DOI：10.1002/adsc.201600224

  日期：2016.8.18

  The synthesis of biologically relevant homophthalimide and 3‐aminoisocoumarin nuclei via palladium‐catalyzed carbonylation of 2‐(2‐iodoaryl)acetamides has been developed. The degree of N‐substitution on the starting amide substrate dictates whether C−N or C−O coupling takes place in the final step of the catalytic cycle giving rise to each type of heterocycle. The introduction of a second C−halogen

  已经开发了通过钯催化的2-（2-碘代芳基）乙酰胺的羰基合成生物相关的邻苯二甲酰亚胺和3-氨基异香豆素核。起始酰胺底物上的N取代程度决定了是在催化循环的最后一步中发生C偶联还是C偶联，从而产生了每种类型的杂环。在起始乙酰胺中引入第二个C-卤素键可进行涉及CH-H活化步骤的催化级联双羰基化反应，从而生成稠合的杂环结构。
• HETEROCYCLIC SPIRO-COMPOUNDS
  申请人：Herold Peter

  公开号：US20100144774A1

  公开（公告）日：2010-06-10

  The patent application relates to new heterocyclic compounds of the general formula (I), in which R, R 1 , R 2 , Q, T, n and p have the definitions elucidated in more detail in the description, to a process for preparing them and to the use of these compounds as medicaments, particularly as aldosterone synthase inhibitors.

  该专利申请涉及一种新的杂环化合物，其通式为（I），其中R，R1，R2，Q，T，n和p的定义在描述中有更详细的解释，以及制备它们的方法和将这些化合物用作药物的用途，特别是作为醛固酮合成酶抑制剂。
• Heterocyclic spiro-compounds
  申请人：Novartis AG

  公开号：US08324235B2

  公开（公告）日：2012-12-04

  The patent application relates to new heterocyclic compounds of the general formula (I), in which R, R1, R2, Q, T, n and p have the definitions elucidated in more detail in the description, to a process for preparing them and to the use of these compounds as medicaments, particularly as aldosterone synthase inhibitors.

  该专利申请涉及一种新的杂环化合物，其通式为(I)，其中R、R1、R2、Q、T、n和p的定义在描述中有更详细的阐述，以及制备这些化合物的方法和将这些化合物作为药物，特别是醛固酮合成酶抑制剂的用途。