1-ethynyl-3-isocyanatobenzene | 1341368-59-9

• 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-ethynyl-3-isocyanatobenzene
• CAS: 1341368-59-9
• 化学式: C₉H₅NO
• 分子量: 143.145
• InChiKey: UXJAOAGHJAXHIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 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-ethynyl-3-isocyanatobenzene 、 2-溴苯胺 在 三光气 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 以46%的产率得到
  参考文献：
  名称：

  ZINClick：一个拥有1600万种新颖，可专利且易于合成的1,4-二取代三唑的数据库

  摘要：

  自从Sharpless，Finn和Kolb教授于2001年首次将“点击反应”的概念引入药物开发的强大工具以来，由于同时发现了1,4-二取代-1,2,3-三唑在药物化学中变得非常重要由Sharpless，Fokin和Meldal撰写的关于由铜盐催化的叠氮化物和炔烃之间完美点击1,3-偶极环加成反应的文章。由于它们的化学特性，这些三唑被认为是具有攻击性的药效团参与药物-受体相互作用，同时保持出色的化学和代谢特性。出人意料的是，还没有生成用于对点击化学空间进行系统研究的1,4-二取代-1,2,3-三唑的虚拟文库。在此手稿中，从文献报道的炔烃和叠氮化物生成了称为ZINClick的三唑数据库，可以从市售产品通过三步合成。这个组合数据库包含超过1600万个易于合成，新颖且可申请专利的1,4-二取代-1,2,3-三唑！将探讨ZINClick（http://www.symech.it/ZINClick）的

  DOI：

  10.1021/ci400529h

文献信息

• Piperazines as P2X7 antagonists
  申请人：Betschmann Patrick

  公开号：US20080076924A1

  公开（公告）日：2008-03-27

  Novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, metabolites thereof, isomers thereof, enantiomers thereof or prodrugs thereof of Formula (I) wherein the substituents are as defined herein, which are useful as therapeutic agents.

  化合物I式的新型化合物或其药学上可接受的盐、代谢物、异构体、对映体或前药，其中取代基如本文所定义，这些化合物可用作治疗剂。
• Trifunctional constructs with tunable pharmacokinetics useful in imaging and anti-tumor therapies
  申请人：Cornell University

  公开号：US10806806B2

  公开（公告）日：2020-10-20

  The present technology provides compounds, as well as compositions including such compounds, useful for imaging and/or treatment of a glioma, a breast cancer, an adrenal cortical cancer, a cervical carcinoma, a vulvar carcinoma, an endometrial carcinoma, a primary ovarian carcinoma, a metastatic ovarian carcinoma, a non-small cell lung cancer, a small cell lung cancer, a bladder cancer, a colon cancer, a primary, gastric adenocarcinoma, a primary colorectal adenocarcinoma, a renal cell carcinoma, and/or a prostate cancer.

  本技术提供了可用于胶质瘤、乳腺癌、肾上腺皮质癌、宫颈癌、外阴癌、子宫内膜癌、原发性卵巢癌、转移性卵巢癌、非小细胞肺癌、小细胞肺癌、膀胱癌、结肠癌、原发性胃腺癌的成像和/或治疗的化合物以及包括此类化合物的组合物、 原发性卵巢癌、转移性卵巢癌、非小细胞肺癌、小细胞肺癌、膀胱癌、结肠癌、原发性胃腺癌、原发性结直肠腺癌、肾细胞癌和/或前列腺癌。
• TRIFUNCTIONAL CONSTRUCTS WITH TUNABLE PHARMACOKINETICS USEFUL IN IMAGING AND ANTI-TUMOR THERAPIES
  申请人：Cornell University

  公开号：EP3609541A1

  公开（公告）日：2020-02-19
• TRIFUNCTIONAL CONSTRUCTS WITH TUNABLEPHARMACOKINETICS USEFUL IN IMAGING AND ANTI-TUMOR THERAPIES
  申请人：CORNELL UNIVERSITY

  公开号：US20210128757A1

  公开（公告）日：2021-05-06

  The present technology provides compounds, as well as compositions including such compounds, useful for imaging and/or treatment of a glioma, a breast cancer, an adrenal cortical cancer, a cervical carcinoma, a vulvar carcinoma, an endometrial carcinoma, a primary ovarian carcinoma, a metastatic ovarian carcinoma, a non-small cell lung cancer, a small cell lung cancer, a bladder cancer, a colon cancer, a primary, gastric adenocarcinoma, a primary colorectal adenocarcinoma, a renal cell carcinoma, and/or a prostate cancer. The compounds are represented by the following formula: (I) or a pharmaceutically acceptable salt thereof.
• [EN] TRIFUNCTIONAL CONSTRUCTS WITH TUNABLE PHARMACOKINETICS USEFUL IN IMAGING AND ANTI-TUMOR THERAPIES<br/>[FR] CONSTRUCTIONS TRIFONCTIONNELLES AVEC PHARMACOCINÉTIQUES RÉGLABLES UTILES DANS LES THÉRAPIES D'IMAGERIE ET ANTITUMORALES
  申请人：UNIV CORNELL

  公开号：WO2018187631A1

  公开（公告）日：2018-10-11

  The present technology provides compounds, as well as compositions including such compounds, useful for imaging and/or treatment of a glioma, a breast cancer, an adrenal cortical cancer, a cervical carcinoma, a vulvar carcinoma, an endometrial carcinoma, a primary ovarian carcinoma, a metastatic ovarian carcinoma, a non-small cell lung cancer, a small cell lung cancer, a bladder cancer, a colon cancer, a primary, gastric adenocarcinoma, a primary colorectal adenocarcinoma, a renal cell carcinoma, and/or a prostate cancer. The compounds are represented by the following formula: (I) or a pharmaceutically acceptable salt thereof.