2,4-dichlorophenethyl 4-methylbenzenesulfonate | 534595-93-2

• 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-dichlorophenethyl 4-methylbenzenesulfonate
• 英文别名: (2,4-dichlorophenylethyl)tosylate；toluene-4-sulfonic acid 2-(2,4-dichloro-phenyl)-ethyl ester；2-(2,4-Dichlorophenyl)ethyl 4-methylbenzenesulfonate
• CAS: 534595-93-2
• 化学式: C₁₅H₁₄Cl₂O₃S
• 分子量: 345.246
• InChiKey: SUZYGWLYSVEHAX-UHFFFAOYSA-N

物化性质

• 沸点：
  477.7±40.0 °C(Predicted)
• 密度：
  1.354±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,4-dichlorophenethyl 4-methylbenzenesulfonate 在 lithium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-[2-(2,4-Dichloro-phenyl)-ethyl]-1H-indole-2-carboxylic acid (1-isopropyl-piperidin-4-yl)-amide
  参考文献：
  名称：

  Factor Xa inhibitors based on a 2-carboxyindole scaffold: SAR of neutral P1 substituents

  摘要：

  A series of novel, highly potent 2-carboxyindole-based factor Xa inhibitors is described. Structural requirements for neutral ligands, which bind in the S1 pocket of factor Xa were investigated with the 2-carboxyindole scaffold. This privileged fragment assembly approach yielded a set of equipotent, selective inhibitors with structurally diverse neutral P1 substituents. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.020
• 作为产物：
  描述：

  2,4-二氯苯乙醇 生成 2,4-dichlorophenethyl 4-methylbenzenesulfonate
  参考文献：
  名称：

  New indole derivatives as factor Xa inhibitors

  摘要：

  本发明涉及具有式I的化合物，其中R0；R1；R2；R3；R4；R5；R6；R7；Q；V，G和M具有索赔中指示的含义。式I的化合物是有价值的药理活性化合物。它们表现出强烈的抗血栓作用，例如，适用于治疗和预防心血管疾病如血栓栓塞疾病或再狭窄。它们是血凝酶因子Xa（FXa）和/或因子VIIa（FVIIa）的可逆抑制剂，通常可应用于存在因子Xa和/或因子VIIa不良活性的情况，或者在其治疗或预防需要抑制因子Xa和/或因子VIIa的情况下。此外，本发明还涉及制备式I化合物的方法，它们的用途，特别是作为用于治疗上述疾病的药物，以及包含它们的制剂。

  公开号：

  US20030199689A1

文献信息

• Opioid ligands with mixed properties from substituted enantiomeric <i>N</i>-phenethyl-5-phenylmorphans. Synthesis of a µ-agonist δ-antagonist and δ-inverse agonists
  作者：Kejun Cheng、In Jong Kim、Mei-Jing Lee、Steven A. Adah、Tyler J. Raymond、Edward J. Bilsky、Mario D. Aceto、Everette L. May、Louis S. Harris、Andrew Coop、Christina M. Dersch、Richard B. Rothman、Arthur E. Jacobson、Kenner C. Rice

  DOI：10.1039/b618875c

  日期：——

  A novel potent non-peptide morphine-like antinociceptive with μ-agonist and δ-antagonist properties represents a lead towards non-dependence producing analgesics.

  一种新型强效非肽形态的类吗啡止痛药物，具有μ-激动剂和δ-拮抗剂特性，可作为不产生依赖性的镇痛药物的前导。
• 15N NMR spectroscopic and theoretical GIAO-DFT studies for the unambiguous characterization of disubstituted 1,2,3-triazoles
  作者：Miriam Corredor、Jordi Bujons、Àngel Messeguer、Ignacio Alfonso

  DOI：10.1039/c3ob41587b

  日期：——

  an easy task, and the development of robust characterization methodologies is needed. Herein, the three possible isomeric forms of disubstituted 1,2,3-triazole (1,4- or 1,5- or 2,4-disubstituted derivatives) have been characterized and distinguished by routine 1H/15N gHMBC experiments at 15N natural abundance. The calculated (GIAO-B3LYP/6-311++G**) 15N NMR chemical shifts showed good agreement with

  作为结构支架，1,2,3-三唑环最近引起了新的兴趣，在不同领域中有许多应用。但是，正确地分配正确的结构常常不是一件容易的事，因此需要开发可靠的表征方法。本文中，已通过常规的1 H / 15 N gHMBC实验（在15 ℃下）对三取代的1,2,3-三唑（1,4-或1,5-或2,4-二取代的衍生物）的三种可能的异构体形式进行了表征和区分。N自然丰度。计算得出的（GIAO-B3LYP / 6-311 ++ G **）15 N NMR化学位移与实验值显示出很好的一致性，进一步支持了其明确的结构表征。
• Syntheses of 1-substituted 1,2,4-triazoles, imidazoles and benzimidazoles
  作者：Abdollah Sharifian、Kaykavoos Parang、Hassan Zorrieh-Amirian、Mehrdad Nazarinia、Abbas Shafiee

  DOI：10.1002/jhet.5570310621

  日期：1994.11

  Substituted 2-phenethyl-1,2,4-triazoles, 1-phenethylimidazoles 3 and 1-phenethylbenzimidazoles 5 were synthesized from the reaction of compound 8 with tri-n-butyltin hydride in good yield. The reaction of substituted-2-phenethyl halide with 1H-1,2,4-triazoles, imidazoles and benzimidazoles gave a low yield. The yield was increased by the use of substituted-2-phenethyl p-toluensulfonate.

  取代的2-苯乙基-1,2,4-三唑，1- phenethylimidazoles 3和1- phenethylbenzimidazoles 5从化合物的反应合成8与三Ñ -butyltin氢化以良好的收率。取代的-2-苯乙基卤化物与1 H -1,2,4-三唑，咪唑和苯并咪唑的反应收率低。通过使用对甲苯磺酸取代的2-苯乙基酯提高产率。
• NEW INDOLE DERIVATIVES AS FACTOR XA INHIBITORS
  申请人：NAZARE Mark

  公开号：US20090069565A1

  公开（公告）日：2009-03-12

  The present invention relates to compounds of formula I, in which R 0 ; R 1 ; R 2 ; R 3 ; R 4 ; R 5 ; R 6 ; R 7 ; Q; V, G and M have the meanings indicated in the claims. The compounds of formula I are valuable pharmacologically active compounds. They exhibit a strong antithrombotic effect and are suitable, for example, for the therapy and prophylaxis of cardiovascular disorders like thromboembolic diseases or restenoses. They are reversible inhibitors of the blood clotting enzymes factor Xa (FXa) and/or factor VIIa (FVIIa), and can in general be applied in conditions in which an undesired activity of factor Xa and/or factor VIIa is present or for the cure or prevention of which an inhibition of factor Xa and/or factor VIIa is indicated. The invention furthermore relates to processes for the preparation of compounds of formula I, their use, in particular as pharmaceuticals for treating the foregoing conditions, and pharmaceutical preparations comprising them.

  本发明涉及式I的化合物，其中R0; R1; R2; R3; R4; R5; R6; R7; Q; V，G和M具有声明中指示的含义。式I的化合物是有价值的药理活性化合物。它们表现出强烈的抗血栓作用，例如适用于治疗和预防心血管疾病，如血栓栓塞性疾病或再狭窄。它们是血凝酶酶因子Xa（FXa）和/或因子VIIa（FVIIa）的可逆抑制剂，并且通常可以应用于存在因子Xa和/或因子VIIa不良活性的情况，或者治疗或预防需要抑制因子Xa和/或因子VIIa的情况。此外，本发明还涉及制备式I化合物的方法，它们的用途，特别是作为治疗上述疾病的药物以及包含它们的制药制剂。
• Indole-2-carboxamides as factor Xa inhibitors
  申请人：Aventis Pharma Deutschland GmbH

  公开号：EP1314733A1

  公开（公告）日：2003-05-28

  The present invention relates to compounds of the formula I, in which R0 ; R1 ; R2 ; R3 ; R4 ; R5 ; R6 ; R7 ; Q; V, G and M have the meanings indicated in the claims. The compounds of the formula I are valuable pharmacologically active compounds. They exhibit a strong antithrombotic effect and are suitable, for example, for the therapy and prophylaxis of cardiovascular disorders like thromboembolic diseases or restenoses. They are reversible inhibitors of the blood clotting enzymes factor Xa (FXa) and/or factor VIIa (FVIIa), and can in general be applied in conditions in which an undesired activity of factor Xa and/or factor VIIa is present or for the cure or prevention of which an inhibition of factor Xa and/or factor VIIa is intended. The invention furthermore relates to processes for the preparation of compounds of the formula I, their use, in particular as active ingredients in pharmaceuticals, and pharmaceutical preparations comprising them

  本发明涉及式 I 的化合物、 其中 R0 ; R1 ; R2 ; R3 ; R4 ; R5 ; R6 ; R7 ; Q; V, G 和 M 具有权利要求中所述的含义。式 I 的化合物是具有重要药理活性的化合物。它们具有很强的抗血栓作用，适用于治疗和预防血栓栓塞性疾病或再狭窄等心血管疾病。它们是血液凝固酶 Xa 因子 (FXa) 和/或 VIIa 因子 (FVIIa) 的可逆抑制剂，一般可用于 Xa 因子和/或 VIIa 因子存在不良活性的情况，或用于治疗或预防 Xa 因子和/或 VIIa 因子。本发明还涉及式 I 化合物的制备工艺、其用途（尤其是作为药物的活性成分）以及包含它们的药物制剂