2,3,4-三氯碘苯 | 62720-28-9

• 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: 2,3,4-三氯碘苯
• 英文名称: 2,3,4-trichloro-iodobenzene
• 英文别名: 1,2,3-Trichloro-4-iodobenzene
• CAS: 62720-28-9
• 化学式: C₆H₂Cl₃I
• 分子量: 307.345
• InChiKey: LZKJHOBHWRQKIL-UHFFFAOYSA-N

物化性质

• 沸点：
  297.8±35.0 °C(Predicted)
• 密度：
  2.085±0.06 g/cm3(Predicted)
• 溶解度：
  溶于二氯甲烷

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2903999090

反应信息

• 作为反应物：
  描述：

  2,3,4-三氯碘苯 在 sodium methylate 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 生成 三氯苯
  参考文献：
  名称：

  Bolton, Roger; Moore, Clive; Sandall, John P.B., Journal of the Chemical Society. Perkin transactions II, 1982, p. 1593 - 1598

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3,4-三氯苯胺 在 硫酸 、 溶剂黄146 、 potassium iodide 、 sodium nitrite 作用下， 生成 2,3,4-三氯碘苯
  参考文献：
  名称：

  Bolton, Roger; Moore, Clive; Sandall, John P.B., Journal of the Chemical Society. Perkin transactions II, 1982, p. 1593 - 1598

  摘要：

  DOI：

文献信息

• Synthesis of Sterically Hindered Polychlorinated Biphenyl Derivatives
  作者：H.-J. Lehmler、S. Joshi、S. Vyas、M. Duffel、S. Parkin

  DOI：10.1055/s-0030-1258454

  日期：2011.4

  A series of sterically hindered (methoxylated) polychlorinated biphenyl derivatives were synthesized using the Suzuki and the Ullmann coupling reactions. The Suzuki coupling with Pd(dba)2/2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl (DPDB) gave better yields (65-98%) compared to the classic Ullmann coupling reaction (20-38%). Despite the reactive catalyst system, no significant coupling with aromatic

  使用 Suzuki 和 Ullmann 偶联反应合成了一系列空间位阻（甲氧基化）多氯联苯衍生物。与经典的 Ullmann 偶联反应 (20-38%) 相比，Suzuki 与 Pd(dba) 2 /2-二环己基膦基-2',6'-二甲氧基联苯 (DPDB) 的偶联产生更好的产率 (65-98%)。尽管有反应性催化剂体系，但没有观察到与芳族氯取代基的显着偶联。四种 PCB 衍生物的晶体结构分析显示固态二面角范围为 69.7° 至 81.0°，这表明这些高度邻位取代的 PCB 衍生物具有一定的构象灵活性。 联芳基 - 钯 - Suzuki 交叉耦合 - Ullmann 交叉耦合 - 二面角
• Identification of Hydroxylated PCB Metabolites and Other Phenolic Halogenated Pollutants in Human Blood Plasma
  作者：L. Hovander, T. Malmberg, M. Athanasia

  DOI：10.1007/s002440010298

  日期：2002.1.1

  GC/ECD and GC/MS. Brominated, bromochlorinated, and chlorinated methyl derivatives of phenols and OH-PCBs were synthesized to be used as authentic reference standards. More than 100 PHCs were indicated in the plasma, and among those a total of 9 monocyclic brominated or chlorinated phenol-, guaiacol-, and/or catechol-type compounds were identified as their methylated derivatives. The two major compounds

  越来越多的研究报告了保留在人类和野生生物血液中的酚类卤代化合物（PHC）。这些初级化学品可能是工业化学品。代谢产物，如聚氯联苯酚（OH-PCBs）；或自然起源。本研究旨在鉴定迄今未知的人血浆中具有与已知具有内分泌干扰活性的PHC一致的化学结构的PHC。为此，将来自瑞典的10位随机选择的男性献血者的血浆样本汇总起来并通过GC / ECD和GC / MS进行分析。合成了苯酚和OH-PCBs的溴代，溴代氯代和氯代甲基衍生物，以用作可靠的参考标准品。血浆中指示有100多种PHC，在这些化合物中，总共鉴定出9种单环溴化或氯化酚，愈创木酚和/或儿茶酚型化合物为它们的甲基化衍生物。两种主要化合物是2,4,6-三溴苯酚和五氯苯酚。在两个极性不同的气相色谱柱上，在结构上鉴定出38个OH-PCB同类物。建议在其母体PCB同系物的背景下OH-PCB代谢物的起源。在男性血浆中鉴定出的其他PHC是三氯生（5-氯-2-
• Physical, spectral and chromatographic properties of all 209 individual PCB congeners
  作者：Michael Bolgar、James Cunningham、Russell Cooper、Richard Kozloski、Jack Hubball、Don P. Miller、Terry Crone、Harry Kimball、Anita Janooby、Barry Miller、Billy Fairless

  DOI：10.1016/0045-6535(95)00140-4

  日期：1995.7

  Physical, spectral and chromatographic data for all 209 individual PCB congeners is presented. The individual congeners were synthesized and then isolated and purified. Recent emphasis on the source of the toxicity of commercial PCB formulations has increased the need for a complete set of the PCB congeners. Through the use of two capillary GC columns: 40% octadecyl/ 15% phenyl methyl siloxane and 50% phenyl methyl siloxane, it was possible to separate 201 PCB congeners with only four unresolved pairs. The data compiled in this study for all 209 congeners will aid in the identification of selected individual components of these environmental pollutants. The use of this data also presents the opportunity for the improved quantification of the commercial PCB formulations.
• Structure–Activity Relationship in a Purine-Scaffold Compound Series with Selectivity for the Endoplasmic Reticulum Hsp90 Paralog Grp94
  作者：Hardik J. Patel、Pallav D. Patel、Stefan O. Ochiana、Pengrong Yan、Weilin Sun、Maulik R. Patel、Smit K. Shah、Elisa Tramentozzi、James Brooks、Alexander Bolaender、Liza Shrestha、Ralph Stephani、Paola Finotti、Cynthia Leifer、Zihai Li、Daniel T. Gewirth、Tony Taldone、Gabriela Chiosis

  DOI：10.1021/acs.jmedchem.5b00197

  日期：2015.5.14

  Grp94 is involved in the regulation of a restricted number of proteins and represents a potential target in a host of diseases, including cancer, septic shock, autoimmune diseases, chronic inflammatory conditions, diabetes, coronary thrombosis, and stroke. We have recently identified a novel allosteric pocket located in the Grp94 N-terminal binding site that can be used to design ligands with a 2-log selectivity over the other Hsp90 paralogs. Here we perform extensive SAR investigations in this ligand series and rationalize the affinity and paralog selectivity of choice derivatives by molecular modeling. We then use this to design 18c, a derivative with good potency for Grp94 (IC50 = 0.22 mu M) and selectivity over other paralogs (>100- and 33-fold for Hsp90 alpha/beta and Trap-1, respectively). The paralog selectivity and target-mediated activity of 18c was confirmed in cells through several functional readouts. Compound 18c was also inert when tested against a large panel of kinases. We show that 18c has biological activity in several cellular models of inflammation and cancer and also present here for the first time the in vivo profile of a Grp94 inhibitor.
• [EN] ACRYLAMIDE DERIVATIVES AS VLA-1 INTEGRIN ANTAGONISTS AND USES THEREOF<br/>[FR] DERIVES D'ACRYLAMIDE SERVANT D'ANTAGONISTES DE L'INTEGRINE VLA-1, ET LEURS UTILISATIONS
  申请人：ICOS CORP

  公开号：WO2005016883A3

  公开（公告）日：2005-04-14