1-Bromo-3-isocyanatomethyl-benzene | 93489-12-4

• 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: 1-Bromo-3-isocyanatomethyl-benzene
• 英文别名: 1-Bromo-3-(isocyanatomethyl)benzene
• CAS: 93489-12-4
• 化学式: C₈H₆BrNO
• 分子量: 212.046
• InChiKey: JKJTXWJMWBLZMM-UHFFFAOYSA-N

物化性质

• 沸点：
  266.3±23.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-Bromo-3-isocyanatomethyl-benzene 在 硫酸 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙腈 为溶剂， 反应 6.0h， 生成 C₂₂H₁₇BrN₆O₂
  参考文献：
  名称：

  Structure-based drug design and potent anti-cancer activity of tricyclic 5:7:5-fused diimidazo[4,5-d:4′,5′-f][1,3]diazepines

  摘要：

  Judicial structural modifications of 5: 7-fused ring-expanded nucleosides (RENs), based on molecular modeling studies with one of its known targets, human RNA helicase (hDDX3), led to the lead, novel, 5:7-5-fused tricyclic heterocycle (1). The latter exhibited promising broad-spectrum in vitro anti-cancer activity against a number of cancer cell lines screened. This paper describes our systematic, albeit limited, structure-activity relationship (SAR) studies on this lead compound, which produced a number of analogs with broad-spectrum in vitro anti-cancer activities against lung, breast, prostate, and ovarian cancer cell lines, in particular compounds 15i, 15j, 15m and 15n which showed IC50 values in submicromolar to micromolar range, and are worthy of further explorations. The SAR data also enabled us to propose a tentative SAR model for future SAR efforts for ultimate realization of optimally active and minimally toxic anti-cancer compounds based on the diimidazo[4,5-d:4',5'-f][1,3]diazepine structural skeleton of the lead compound 1. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.11.050
• 作为产物：
  描述：

  3-溴苯乙酸 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 1.25h， 生成 1-Bromo-3-isocyanatomethyl-benzene
  参考文献：
  名称：

  Structure-based drug design and potent anti-cancer activity of tricyclic 5:7:5-fused diimidazo[4,5-d:4′,5′-f][1,3]diazepines

  摘要：

  Judicial structural modifications of 5: 7-fused ring-expanded nucleosides (RENs), based on molecular modeling studies with one of its known targets, human RNA helicase (hDDX3), led to the lead, novel, 5:7-5-fused tricyclic heterocycle (1). The latter exhibited promising broad-spectrum in vitro anti-cancer activity against a number of cancer cell lines screened. This paper describes our systematic, albeit limited, structure-activity relationship (SAR) studies on this lead compound, which produced a number of analogs with broad-spectrum in vitro anti-cancer activities against lung, breast, prostate, and ovarian cancer cell lines, in particular compounds 15i, 15j, 15m and 15n which showed IC50 values in submicromolar to micromolar range, and are worthy of further explorations. The SAR data also enabled us to propose a tentative SAR model for future SAR efforts for ultimate realization of optimally active and minimally toxic anti-cancer compounds based on the diimidazo[4,5-d:4',5'-f][1,3]diazepine structural skeleton of the lead compound 1. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.11.050

文献信息

• (S)-N-Benzyl-1-phenyl-3,4-dihydroisoqunoline-2(1H)-carboxamide Derivatives, Multi-Target Inhibitors of Monoamine Oxidase and Cholinesterase: Design, Synthesis, and Biological Activity
  作者：Qing-Hao Jin、Li-Ping Zhang、Shan-Shan Zhang、Dai-Na Zhuang、Chu-Yu Zhang、Zhou-Jun Zheng、Li-Ping Guan

  DOI：10.3390/molecules28041654

  日期：——

  4-dihydroisoquinoline-2(1H)-carboxamide derivatives was synthesized and evaluated for inhibitory activity against monoamine oxidase (MAO)-A and-B, acetylcholine esterase (AChE), and butyrylcholine esterase (BChE). Four compounds (2i, 2p, 2t, and 2v) showed good inhibitory activity against both MAO-A and MAO-B, and two compounds (2d and 2j) showed selective inhibitory activity against MAO-A, with IC50 values

  合成了一系列 (S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxamide 衍生物，并评估了对单胺氧化酶 (MAO)-A 和-B、乙酰胆碱酯酶 (AChE) 和丁酰胆碱酯酶 (BChE)。四种化合物（2i、2p、2t和2v）对MAO-A和MAO-B均表现出良好的抑制活性，两种化合物（2d和2j）对MAO-A表现出选择性抑制活性，IC50值为1.38和2.48 µM，分别。这些化合物均未显示出对 AChE 的抑制活性；然而，有 12 种化合物显示出对 BChE 的抑制活性。没有一种活性化合物显示出对 L929 细胞的细胞毒性。分子对接揭示了活性类似物与蛋白质受体氨基酸残基之间的几个重要相互作用。
• Compositions for the filling of high aspect ratio vertical interconnect access (VIA) holes
  申请人：Heraeus Precious Metals North America Conshohocken LLC

  公开号：US11289238B2

  公开（公告）日：2022-03-29

  A solvent-free electroconductive composition may be used to make electroconductive lines on a surface of a substrate or electroconductive plugs within via holes of a substrate. The solvent-free electroconductive composition is generally made of about 40 to about 95 wt % of a conductive component, about 4 to about 30 wt % of a polymer or oligomer comprising a reactive functional group, up to about 20 wt % of a monomeric diluent comprising a reactive functional group, and up to about 3 wt % of a curing agent. In some instances, the solvent-free electroconductive composition further includes up to about 3 wt % of a lubricating compound. Substrates made using solvent-free electroconductive compositions may be used in printed circuit boards, integrated circuits, solar cells, capacitors, resistors, thermistors, varistors, resonators, transducers, inductors, and multilayer ferrite beads.

  无溶剂导电组合物可用于在基材表面制作导电线或在基材通孔内制作导电塞。无溶剂导电组合物一般由约 40 至约 95 wt % 的导电成分、约 4 至约 30 wt % 含有活性官能团的聚合物或低聚物、最多约 20 wt % 含有活性官能团的单体稀释剂和最多约 3 wt % 的固化剂组成。在某些情况下，无溶剂导电组合物还包括最多约 3 wt % 的润滑化合物。使用无溶剂导电组合物制成的基板可用于印刷电路板、集成电路、太阳能电池、电容器、电阻器、热敏电阻器、压敏电阻器、谐振器、传感器、电感器和多层铁氧体磁珠。
• Synthesis and AMPA receptor antagonistic activity of a novel class of quinoxalinecarboxylic acid with a substituted phenyl group at the C-7 position
  作者：Yasuo Takano、Futoshi Shiga、Jun Asano、Naoki Ando、Hideharu Uchiki、Tsuyosi Anraku

  DOI：10.1016/s0960-894x(03)00740-6

  日期：2003.10

  The synthesis and biological properties of a novel class of 7-heterocycle-substituted quinoxalinecarboxylic acids, which bear a substituted phenyl group through a urethane linkage at the C-7 position, are described. One of the synthesized compounds, 151, which has a 4-carboxyphenyl carbamoyloxymethyl imidazole group at the C-7 position and is water-soluble, was found to possess high potency in vitro and showed excellent neuroprotective efficacy in vivo. (C) 2003 Elsevier Ltd. All rights reserved.
• COMPOSITIONS FOR THE FILLING OF HIGH ASPECT RATIO VERTICAL INTERCONNECT ACCESS (VIA) HOLES
  申请人：Heraeus Precious Metals North America Conshohocken LLC.

  公开号：US20210174983A1

  公开（公告）日：2021-06-10

  A solvent-free electroconductive composition may be used to make electroconductive lines on a surface of a substrate or electroconductive plugs within via holes of a substrate. The solvent-free electroconductive composition is generally made of about 40 to about 95 wt % of a conductive component, about 4 to about 30 wt % of a polymer or oligomer comprising a reactive functional group, up to about 20 wt % of a monomeric diluent comprising a reactive functional group, and up to about 3 wt % of a curing agent. In some instances, the solvent-free electroconductive composition further includes up to about 3 wt % of a lubricating compound. Substrates made using solvent-free electroconductive compositions may be used in printed circuit boards, integrated circuits, solar cells, capacitors, resistors, thermistors, varistors, resonators, transducers, inductors, and multilayer ferrite beads.
• [EN] PESTICIDAL 4-BENZYL-1,2,4-TRIAZOLIN-5-ONE DERIVATIVES<br/>[FR] DERIVES PESTICIDES DE 4-BENZYL-1,2,4-TRIAZOLIN-5-ONE
  申请人：AGREVO UK LIMITED

  公开号：WO1999007687A1

  公开（公告）日：1999-02-18

  (EN) The invention provides compounds of general formula (I) having pesticidal, especially fungicidal, insecticidal and acaricidal, act ivity.(FR) Composés répondant à la formule générale (I) et possédant une activité pesticide, et en particulier, des activités fongicide, insecticide et acaricide.