1-乙基-2-乙炔基苯 | 29074-77-9

• 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: 1-乙基-2-乙炔基苯
• 中文别名: 3-乙基苯乙炔
• 英文名称: m - Ethyl - aethinylbenzol
• 英文别名: 1-ethyl-3-ethynylbenzene
• CAS: 29074-77-9
• 化学式: C₁₀H₁₀
• 分子量: 130.189
• InChiKey: QJJMPZVSYKPHNV-UHFFFAOYSA-N

物化性质

• 沸点：
  195.6±19.0 °C(Predicted)
• 密度：
  0.92±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2902909090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332
• 储存条件：
  2-8°C

反应信息

• 作为反应物：
  描述：

  1-乙基-2-乙炔基苯 在 copper(l) iodide 、 叠氮基三甲基硅烷 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以71%的产率得到4-(3-ethylphenyl)-1H-1,2,3-triazole
  参考文献：
  名称：

  Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition

  摘要：

  Indoleamine 2,3-dioxygenase 1 (IDO1) is an important therapeutic target treatment of diseases such as cancer that involve pathological immune escape. Starting from the scaffold of our previously discovered IDO1 inhibitor 4-phenyl-1,2,3-triazole, we used computational structure-based methods to design more potent ligands. This approach yielded highly efficient low molecular weight inhibitors, the most active being of nanomolar potency both in an enzymatic and in a cellular assay, while showing no cellular toxicity and a high selectivity for IDO1 over tryptophan 2,3-dioxygenase (TDO). A quantitative structure-activity relationship based on the electrostatic ligand-protein interactions in the docked binding modes and on the quantum chemically derived charges of the triazole ring demonstrated a good explanatory power for the observed activities.

  DOI：

  10.1021/jm300260v
• 作为产物：
  描述：

  3-ethyl-1-(trimethylsilylethynyl)benzene 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以100%的产率得到1-乙基-2-乙炔基苯
  参考文献：
  名称：

  AMINO-5-[4-(DIFLUOROMETHOXY)PHENYL]-5-PHENYLIMIDAZOLONE COMPOUNDS FOR THE INHIBITION OF BETA-SECRETASE

  摘要：

  本发明提供了化合物和方法，用于抑制β-分泌酶（BACE）并治疗β-淀粉样沉积物和神经原纤维缠结。

  公开号：

  US20090048320A1

文献信息

• 1D Fe3O4@CuSiO3 composites catalyzed decarboxylative A3-coupling for propargylamine synthesis
  作者：Fang Wang、Huangdi Feng、Huiqiong Li、Teng Miao、Tiantian Cao、Min Zhang

  DOI：10.1016/j.cclet.2019.11.004

  日期：2020.6

  The high content of Cu2+ as well as the unique structures of hierarchical copper silicate in the as-prepared catalysts endowed their outstanding catalytic performance. Efficient decarboxylative A3-coupling of α-keto acid, amine and alkyne was realized with the low Fe3O4@CuSiO3 loading. A range of propargylamines were produced in good to excellent yields under solvent-free condition. Moreover, the catalyst

  摘要通过磁诱导斯托伯法并随后在碱性条件下与铜离子发生水热反应，成功制备了高活性和稳定的磁性铜催化剂。所制备的催化剂中高含量的Cu 2+以及分层的硅酸铜独特的结构使其具有出色的催化性能。在低Fe3O4 @ CuSiO3负载下，实现了α-酮酸，胺和炔烃的高效脱羧A3偶联。在无溶剂条件下，可以生产出各种炔丙基胺，收率好至极好。而且，可以容易地用外部磁体将催化剂与最终的有机产物分离。同样，这种催化剂可以循环使用六次，同时保持其活性。
• Amino-5-[4-(difluoromethoxy)phenyl]-5-phenylimidazolone Compounds For The Inhibition Of Beta-secretase
  申请人：Malamas Michael Sotirios

  公开号：US20100168194A1

  公开（公告）日：2010-07-01

  The present invention provides compounds and methods for the use thereof to inhibit β-secretase (BACE) and treat β-amyloid deposits and neurofibrillary tangles.

  本发明提供了化合物和方法，用于抑制β-分泌酶（BACE）并治疗β淀粉样沉积和神经纤维缠结。
• Amino-5-[4-(difluoromethoxy)phenyl]-5-phenylimidazolone compounds for the inhibition of beta-secretase
  申请人：Wyeth LLC

  公开号：US07723368B2

  公开（公告）日：2010-05-25

  The present invention provides compounds and methods for the use thereof to inhibit β-secretase (BACE) and treat β-amyloid deposits and neurofibrillary tangles.

  本发明提供了化合物和使用方法，用于抑制β-分泌酶（BACE）并治疗β-淀粉样沉积物和神经纤维缠结。
• Novel Stereo‐Induction Pattern in Pudovik Addition/<i>Phospha</i>‐Brook Rearrangement Towards Chiral Trisubstituted Allenes
  作者：Jia‐Yan Zheng、Fan Wang、Yan Zhang、Zheng Zheng、Jia‐Hong Wu、Xiaoyu Ren、Zhishan Su、Wenchuan Chen、Tianli Wang

  DOI：10.1002/anie.202403707

  日期：——

  developed to synthesize axially chiral phosphorus allenes through a PPS-catalyzed asymmetric Pudovik addition followed by phospha-Brook rearrangement. Mechanistic experiments have demonstrated that the enantio-determining step is the 1,2-addition, with the subsequent rearrangement undergoing a central-to-axial chirality transfer.

  我们开发了一种有效且实用的方法，通过 PPS 催化的不对称 Pudovik 加成，然后进行磷-布鲁克重排来合成轴向手性磷丙二烯。机理实验表明，对映体决定步骤是 1,2-加成，随后的重排经历中心到轴的手性转移。
• Carbon carbon bond forming reactions: Application of covalently anchored 2,4,6-triallyloxy-1,3,5-triazine (TAT) Pd(II) complex over modified surface of SBA-15 to Heck, Suzuki, Sonogashira and Hiyama cross coupling reactions
  作者：Chandani Singh、Kiran Jawade、Priti Sharma、Anand P. Singh、Pradeep Kumar

  DOI：10.1016/j.catcom.2015.05.013

  日期：2015.9

  A highly active SBA-15-TAT-Pd(II) catalyst was synthesized from organofunctionalized SBA-15 and 2,4,6-triallyloxy-1,3,5-triazine. The catalyst was employed in carrying out Heck, "copper-free" Sonogashira, Suzuki and Hiyama cross coupling reactions. Under the optimized conditions the catalyst displays excellent catalytic activity in delivering the desired products in good to excellent yields. The catalytic system exhibited superior activity regarding the time taken for the completion of reaction, isolation, Pd loading (0.62 mmol%) and yields of products as compared to the earlier reported heterogeneous SBA-15 anchored Pd catalysts. The catalyst could be recycled and reused for five times without any appreciable loss of catalytic activity. (C) 2015 Elsevier B.V. All rights reserved.