5-iodobenzo-1,2,5-oxadiazole 1-oxide | 36387-83-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶二唑类
• 英文名称: 5-iodobenzo-1,2,5-oxadiazole 1-oxide
• 英文别名: 5-iodobenzofurazan 1-oxide；5-Iodobenzofuroxane；5-Iodobenzfurazan-1-oxid；5-Iod-benzofurazan-1-oxid；5-Iodo-1-oxido-2,1,3-benzoxadiazol-1-ium
• CAS: 36387-83-4
• 化学式: C₆H₃IN₂O₂
• 分子量: 262.007
• InChiKey: GJDUKNAUYUCLGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-iodo-2-nitrophenyl azide 以 甲苯 为溶剂， 以94%的产率得到5-iodobenzo-1,2,5-oxadiazole 1-oxide
  参考文献：
  名称：

  5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder

  摘要：

  5-Iodobenzofurazan 1-oxide (systematic name: 5-iodobenzo-1,2,5-oxadiazole 1-oxide), C(6)H(3)IN(2)O(2), occurs in two polymorphic forms, both monoclinic in P2(1)/c with Z' = 2. The intermolecular interactions in the two polymorphs are quite different. In polymorph (I), there are strong intermolecular I...O interactions, with I...O distances of 3.114 (8) and 3.045 (8) A. In polymorph (II), there are strong intermolecular I...N interactions, with I...N distances of 3.163 (4) and 3.175 (5) A. In (I), there is about 15% disorder in one molecule and about 5% in the other. In both polymorphs, there are pseudosymmetric relationships between the crystallographically independent molecules.

  DOI：

  10.1107/s0108270108003776

文献信息

• Iodine scanning of a phenazine inhibitor of vacuolar sorting
  作者：Marci Surpin、Yunfan Zou、Chiyi Xiong、Natasha V. Raikhel、Michael C. Pirrung

  DOI：10.1016/j.bmcl.2010.01.106

  日期：2010.3

  Affinity reagents are often used to address the target identification problem in chemical genetics. The design of such reagents so that the linker does not occlude interactions with protein targets is an ongoing challenge. This work describes a systematic approach to synthesize derivatives of a bioactive that should avoid interference with binding to targets and be readily converted to affinity reagents. (C) 2010 Elsevier Ltd. All rights reserved.
• Uematsu,S.; Akahori,Y., Chemical and pharmaceutical bulletin, 1978, vol. 26, # 1, p. 25 - 32
  作者：Uematsu,S.、Akahori,Y.

  DOI：——

  日期：——