3-氯-4-碘苯酚 | 855403-42-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 3-氯-4-碘苯酚
• 英文名称: 3-chloro-4-iodophenol
• CAS: 855403-42-8
• 化学式: C₆H₄ClIO
• mdl: MFCD17000018
• 分子量: 254.455
• InChiKey: DIBGHLUZOSSRIT-UHFFFAOYSA-N

物化性质

• 熔点：
  40 °C
• 沸点：
  296.9±25.0 °C(Predicted)
• 密度：
  2.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  9
• 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：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319

反应信息

• 作为反应物：
  描述：

  3-氯-4-碘苯酚 在 咪唑 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 17.08h， 生成 ethyl 2-(5-(4-((tert-butyldimethylsilyl)oxy)-2-chlorophenyl)pent-4-ynamido)cyclohex-1-ene-1-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of ( E )-2-(5-phenylpent-2-en-4-ynamido)cyclohex-1-ene-1-carboxylate derivatives as HCA2 receptor agonists

  摘要：

  Novel series of compounds consisting of 2-amidocyclohex-1-ene carboxylate and phenyl parts which are connected by enyne (compounds 2a-f), but-1-yne (compounds 4a-j), and phenylethylene (compounds 5a-f) linkers as HCA2 full agonists were designed and their functional activity using cAMP assay and binding affinity using radioligand (H-3-niacin) binding assay were evaluated. In general, compounds of all three series exhibit similar HCA2 binding and activation profile. However, the activity is strongly dependent on the substituent at the aromatic part of the structure. Among the structures evaluated, the highest affinity and potency in all series were exhibited by compounds containing 4-hydroxy and/or 2-chloro or 2-fluoro substituents. The most active compounds in the enyne and but-1-yne series in the cAMP assay are 2-fluoro, 4-hydroxy and 2-chloro, 4-hydroxy phenyl derivatives 2f, 4f, and 4g showing potency similar to the previously described 4-hydroxy-biphenyl analogue 5c. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2017.06.028
• 作为产物：
  描述：

  2,4-二氯苯胺 在 甲醇 作用下， 生成 3-氯-4-碘苯酚
  参考文献：
  名称：

  van de Lande, Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109

  摘要：

  DOI：

文献信息

• [EN] ALKYNE COMPOUNDS AS S-NITROSOGLUTATHIONE REDUCTASE INHIBITORS<br/>[FR] COMPOSÉS DE TYPE ALCYNE EN TANT QU'INHIBITEURS DE LA S-NITROSOGLUTATHIONE RÉDUCTASE
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2016055947A1

  公开（公告）日：2016-04-14

  Provided are compounds of formula (Ia) and pharmaceutically acceptable salts thereof, wherein A, B, R 1, R 2, m and n are as defined herein, which are active as inhibitors of S-Nitrosoglutathione reductase (GSNOR). These compounds prevent, inhibit, or suppress the action of GSNOR and are therefore useful in the treatment of GSNOR mediated diseases, disorders, syndromes or conditions such as, e.g., pulmonary hypertension, acute respiratory distress syndrome (ARDS), asthma, bronchospasm, cough, pneumonia, pulmonary fibrosis, interstitial lung diseases, cystic fibrosis and chronic obstructive pulmonary disease (COPD).

  提供的是式(Ia)的化合物及其药学上可接受的盐，其中A、B、R1、R2、m和n如本文所定义，这些化合物作为S-硝基谷胱甘肽还原酶(GSNOR)的抑制剂具有活性。这些化合物可以预防、抑制或抑制GSNOR的作用，因此在治疗GSNOR介导的疾病、疾病、综合征或病症方面具有用处，例如肺动脉高压、急性呼吸窘迫综合征(ARDS)、哮喘、支气管痉挛、咳嗽、肺炎、肺纤维化、间质性肺疾病、囊性纤维化和慢性阻塞性肺疾病(COPD)。
• [EN] PYRROLIDINE GPR40 MODULATORS<br/>[FR] MODULATEURS PYRROLIDINES DE GPR40
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014078609A1

  公开（公告）日：2014-05-22

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are GPR40 G protein-coupled receptor modulators which may be used as medicaments.

  本发明提供了式(I)的化合物：或其立体异构体，或其药物可接受的盐，其中所有变量均如本文所述定义。这些化合物是GPR40 G蛋白偶联受体的调节剂，可用作药物。
• [EN] SUBSTITUTED UREA DERIVATIVES AND PHARMACEUTICAL USES THEREOF<br/>[FR] DÉRIVÉS D'URÉE SUBSTITUÉS ET UTILISATIONS PHARMACEUTIQUES DE CEUX-CI
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2016008433A1

  公开（公告）日：2016-01-21

  Provided herein are novel substituted urea derivatives, and pharmaceutical compositions thereof. Also provided herein are uses of the compounds or pharmaceutical compositions thereof for preventing, managing, treating or lessening a proliferative disease, andmodulating the activity of protein kinase.

  本文提供了新颖的取代脲衍生物及其药物组合物。本文还提供了这些化合物或药物组合物用于预防、管理、治疗或减轻增殖性疾病，并调节蛋白激酶活性的用途。
• [EN] MACROCYCLIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS MACROCYCLIQUES ET LEURS UTILISATIONS
  申请人：ADELAIDE RES & INNOVATION PTY

  公开号：WO2014075146A1

  公开（公告）日：2014-05-22

  The present invention relates to novel macrocyclic compounds of Formula I and their use as novel therapeutic agents for example as novel compounds used in methods of preventing and/or treating a disease, condition or state in a subject associated with dysregulation of protease activity and/or dysregulation of proteosome activity

  本发明涉及公式I的新型大环化合物及其作为新型治疗剂的用途，例如作为用于预防和/或治疗与蛋白酶活性失调和/或蛋白酶体活性失调相关的疾病、病况或状态的新型化合物的方法中使用。
• A Quantitative Structure-Reactivity Assessment of Phenols by Investigation of Rapid Iodination Kinetics Using Hydrodynamic Voltammetry: Applicability of the Hammett Equation in Aqueous Medium
  作者：Vitthal T. Borkar、Shantaram L. Bonde、Vijay T. Dangat

  DOI：10.1002/kin.20801

  日期：2013.8

  the Hammett plot, which shows a negative slope of 1.87. The magnitudes of the rate constants, energies of activation, frequency factors, and entropy change obtained for the nine fast reactions reported, reflect the relative ease of the reaction dynamics in quantitative terms thereby ascertaining the relative reactivities of the phenols studied herein.

  水性介质中芳族底物的卤化反应基本上是亲电取代，其取代速度与底物和取代基的性质有关。动力学作为定量评估这些反应在多种底物上的结构-反应性相关性的研究工具，据报道很少，这可能是由于这些反应在水性介质中的快速性。我们已经使用流体动力学伏安法研究了在恒定pH值下在水性介质中苯氯化物和八种取代苯酚的未催化碘化反应的快速动力学。这些反应的阿伦尼乌斯曲线产生了综合的动力学和热力学数据。通过Hammett图检查了底物上取代基基序的区域和立体特异性引起的定量结构-反应性相关性，该图的负斜率为1.87。对于所报道的九个快速反应获得的速率常数，活化能，频率因子和熵变的大小以定量的方式反映了反应动力学的相对容易性，从而确定了本文研究的酚的相对反应性。