4-(3-bromopropyl)benzenesulfonyl chloride | 182742-74-1

• 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-(3-bromopropyl)benzenesulfonyl chloride
• 英文别名: 4-(3-Bromopropyl)benzenesulfonyl chloride
• CAS: 182742-74-1
• 化学式: C₉H₁₀BrClO₂S
• 分子量: 297.6
• InChiKey: HDEZCLVJMXGDKK-UHFFFAOYSA-N

物化性质

• 沸点：
  347.0±25.0 °C(Predicted)
• 密度：
  1.577±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(3-bromopropyl)benzenesulfonyl chloride 在 potassium fluoride 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 8-cyclohexyl-3-(3-(4-fluorosulfonylphenyl)propyl)-1-propyl-7-(2-(trimethylsilyl)ethoxymethyl)xanthine
  参考文献：
  名称：

  Fluorosulfonyl-Substituted Xanthines as Selective Irreversible Antagonists for the A₁-Adenosine Receptor

  摘要：

  FSCPX (1) has been reported to be a potent, selective, and irreversible antagonist for the A(1)-adenosine receptor (AR). To obtain an irreversible A(1)AR antagonist with potentially better stability and to further elucidate the effects of linker structure on the pharmacological characteristics, several new analogues were targeted in which the labile ester linkage of 1 was replaced by more stable functionalities. In particular, alkyl and:amide linkers between the xanthine pharmacophore and the reactive 4-fluorosulfonylphenyl group were explored. The data showed that the chemical composition of the linker affects the affinity and apparent irreversible binding to the A(1)AR. Overall, compound 23b appeared to have the most advantageous characteristics as a potential irreversible ligand for the A(1)AR. These include relatively high affinity for the A(1)AR. as compared to the A(2A)AR, concentration-dependent and selective apparent irreversible binding to the A(1)AR, and ease;of removal of unbound ligand from biological membranes. These :properties indicate that 23b has the potential to be a useful tool for further study of the structure and function of the A(1)AR.

  DOI：

  10.1021/jm000181f
• 作为产物：
  描述：

  1-溴-3-苯基丙烷 在 氯磺酸 作用下， 以 氯仿 为溶剂， 反应 24.0h， 生成 4-(3-bromopropyl)benzenesulfonyl chloride
  参考文献：
  名称：

  Sulfur(VI) fluoride compounds and methods for the preparation thereof

  摘要：

  该应用描述了由式(I)表示的化合物：(I)其中：Y是一个生物活性有机核心基团，包括芳基、杂芳基、非芳香烃基和非芳香杂环基中的一个或多个，其中Z与之以共价键结合；n为1、2、3、4或5；m为1或2；Z为O、NR或N；X1为共价键或—CH2CH2—，X2为O或NR；R包括H或从芳基、杂芳基、非芳香烃基和非芳香杂环基中选择的取代或未取代基团。还描述了制备这些化合物的方法、使用这些化合物的方法以及包含这些化合物的药物组合物。

  公开号：

  US10117840B2

文献信息

• [EN] HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS<br/>[FR] MODULATEURS ALLOSTÉRIQUES DES PROTÉINES DU NOYAU DE L'HÉPATITE B
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2015138895A1

  公开（公告）日：2015-09-17

  ABSTRACT The present disclosure provides, in part, compounds having allosteric effector properties against Hepatitis B virus Cp. Also provided herein are methods of treating viral infections, such as hepatitis B, comprising administering to a patient in need thereof a disclosed compound.

  摘要 本公开提供了部分具有对乙型肝炎病毒Cp具有变构效应的化合物。本文还提供了治疗病毒感染（如乙型肝炎）的方法，包括向需要的患者施用所述化合物。
• Sulfur(VI) fluoride compounds and methods for the preparation thereof
  申请人：The Scripps Research Institute

  公开号：US10117840B2

  公开（公告）日：2018-11-06

  This application describes a compound represented by Formula (I): (I) wherein: Y is a biologically active organic core group comprising one or more of an aryl group, a heteroaryl aryl group, a nonaromatic hydrocarbyl group, and a nonaromatic heterocyclic group, to which Z is covalently bonded; n is 1, 2, 3, 4 or 5; m is 1 or 2; Z is O, NR, or N; X1 is a covalent bond or —CH2CH2—, X2 is O or NR; and R comprises H or a substituted or unsubstituted group selected from an aryl group, a heteroaryl aryl group, a nonaromatic hydrocarbyl group, and a nonaromatic heterocyclic group. Methods of preparing the compounds, methods of using the compounds, and pharmaceutical compositions comprising the compounds are described as well.

  该应用描述了由式(I)表示的化合物：(I)其中：Y是一个生物活性有机核心基团，包括芳基、杂芳基、非芳香烃基和非芳香杂环基中的一个或多个，其中Z与之以共价键结合；n为1、2、3、4或5；m为1或2；Z为O、NR或N；X1为共价键或—CH2CH2—，X2为O或NR；R包括H或从芳基、杂芳基、非芳香烃基和非芳香杂环基中选择的取代或未取代基团。还描述了制备这些化合物的方法、使用这些化合物的方法以及包含这些化合物的药物组合物。
• Static and Dynamic Behavior of 2:1 Inclusion Complexes of Cyclodextrins and Charged Porphyrins in Aqueous Organic Media
  作者：Koji Kano、Ryuhei Nishiyabu、Takuji Asada、Yasuhisa Kuroda

  DOI：10.1021/ja020253n

  日期：2002.8.1

  porphyrins, PorSub(4) [TPPS(4) (Sub = p-C(6)H(4)-SO(3)(-)), TPPOC3PS (p-C(6)H(4)-O-(CH(2))(3)-p-C(6)H(4)-SO(3)(-)), TCPP (Sub = p-C(6)H(4)-CO(2)(-)), and TPPOC3Py (p-C(6)H(4)-O-(CH(2))(3)-Py(+)Br(-)), where Py(+) = N-alkylpyridinium] in aqueous ethylene glycol. The binding constants (K(1) and K(2)) and the rate constants (k(1) and k(2)) for formation of the 1:1 and 2:1 complexes of TMe-beta-CD and PorSub(4)

  两个七 (2,3,6-三-O-甲基)-β-环糊精 (TMe-β-CD) 分子强烈包含带电荷的内四取代卟啉 PorSub( 4) [TPPS(4) (Sub = pC(6)H(4)-SO(3)(-)), TPPOC3PS (pC(6)H(4)-O-(CH(2))(3) -pC(6)H(4)-SO(3)(-))、TCPP (Sub = pC(6)H(4)-CO(2)(-)) 和 TPPOC3Py (pC(6)H( 4)-O-(CH(2))(3)-Py(+)Br(-))，其中Py(+) = N-烷基吡啶鎓]在乙二醇水溶液中。TMe-beta-CD 和 PorSub 的 1:1 和 2:1 复合物形成的结合常数 (K(1) 和 K(2)) 和速率常数 (k(1) 和 k(2)) 4) 确定。阴离子 TPPS(4)、TCPP 和 TPPOC3PS 的结合常数和速率常数都比阳离子 TPPOC3Py 的大得多。TPPOC3Py
• Hepatitis B core protein allosteric modulators
  申请人：Indiana University Research and Technology Corporation

  公开号：US10183936B2

  公开（公告）日：2019-01-22

  The present disclosure provides, in part, compounds having allosteric effector properties against Hepatitis B virus Cp. Also provided herein are methods of treating viral infections, such as hepatitis B, comprising administering to a patient in need thereof a disclosed compound.

  本公开内容部分提供了对乙型肝炎病毒 Cp 具有异生效应特性的化合物。本文还提供了治疗病毒感染（如乙型肝炎）的方法，包括向有需要的患者施用所公开的化合物。
• HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS
  申请人：Indiana University Research and Technology Corporation

  公开号：EP3116316A1

  公开（公告）日：2017-01-18