3-bromo-5-tert-butylbenzene-1,2-diamine

• 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: 3-bromo-5-tert-butylbenzene-1,2-diamine
• 英文别名: 3-bromo-5-tert-butyl-o-phenylenediamine；5-Brom-3.4-diamino-1-tert.-butyl-benzol；3-Brom-5-tert-butyl-o-phenylendiamin；3-bromo-5-(1,1-dimethylethyl)-1,2-benzenediamine；3-Bromo-5-(tert-butyl)benzene-1,2-diamine
• 化学式: C₁₀H₁₅BrN₂
• 分子量: 243.146
• InChiKey: WQXLIKNRMKPWSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-bromo-5-tert-butylbenzene-1,2-diamine 在 盐酸 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 水 、 mineral oil 为溶剂， 反应 33.25h， 生成 1,1,1'-bis(tert-butoxycarbonyl)-4,4'-bis(triptycen-9-ylethynyl)-6,6'-di-tert-butyl-2,2'-bibenzimidazole
  参考文献：
  名称：

  Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators

  摘要：

  Dynamic gearing of molecular spur gears, the most common type of mechanical gear, is elucidated. Molecular design and conformational analysis show that derivatives of 4,4-bis(triptycen-9-ylethynyl)bibenzimidazole represent suitable constructs to investigate gearing behavior of collateral triptycene (Tp) groups. To test this design, DFT calculations (B97-D/Def2-TZVP) were employed and the results suggest that these molecules undergo geared rotation preferentially to gear slippage. Synthesis of derivatives was carried out, providing a series of molecular spur gears, including the first desymmetrized spur gear molecules, which were subsequently subjected to stereochemical analysis.

  DOI：

  10.1021/ja2063346
• 作为产物：
  描述：

  N-(4-叔丁基-2-硝基苯基)乙酰胺 在 盐酸 、 溴 、 溶剂黄146 、 tin(ll) chloride 、 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 0.75h， 生成 3-bromo-5-tert-butylbenzene-1,2-diamine
  参考文献：
  名称：

  Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators

  摘要：

  Dynamic gearing of molecular spur gears, the most common type of mechanical gear, is elucidated. Molecular design and conformational analysis show that derivatives of 4,4-bis(triptycen-9-ylethynyl)bibenzimidazole represent suitable constructs to investigate gearing behavior of collateral triptycene (Tp) groups. To test this design, DFT calculations (B97-D/Def2-TZVP) were employed and the results suggest that these molecules undergo geared rotation preferentially to gear slippage. Synthesis of derivatives was carried out, providing a series of molecular spur gears, including the first desymmetrized spur gear molecules, which were subsequently subjected to stereochemical analysis.

  DOI：

  10.1021/ja2063346

文献信息

• [EN] BENZIMIDAZOLE ANTIVIRAL AGENTS<br/>[FR] AGENTS ANTIVIRAUX À BASE DE BENZIMIDAZOLE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011097491A1

  公开（公告）日：2011-08-11

  Provided are compounds of Formula (I) and (II) and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and their use for treating viral infections mediated by a member of the Flaviviridae family of viruses such as hepatitis C virus (HCV).

  提供的是公式(I)和(II)的化合物以及它们的药用可接受盐，它们的药物组合物，它们的制备方法，以及它们用于治疗由黄病毒科病毒家族成员如丙型肝炎病毒（HCV）介导的病毒感染。
• HETEROCYCLIC ANTIVIRAL COMPOUNDS
  申请人：de Vicente Fidalgo Javier

  公开号：US20100311760A1

  公开（公告）日：2010-12-09

  Compounds having the formula I wherein wherein R 1 , R 2 , R 3 , R 4 , X 1 , X 2 , X 3 and X 4 and as defined herein are Hepatitis C virus NS5b polymerase inhibitors. Also disclosed are compositions and methods for treating an HCV infection and inhibiting HCV replication.

  具有化学式I的化合物，其中R1、R2、R3、R4、X1、X2、X3和X4如本文所定义，是丙型肝炎病毒NS5b聚合酶抑制剂。还公开了治疗HCV感染和抑制HCV复制的组合物和方法。
• 一种含硼和氮的有机电致发光材料及其在有机电致发光器件上的应用
  申请人：江苏三月科技股份有限公司

  公开号：CN111471061A

  公开（公告）日：2020-07-31

  本发明公开了一种含硼和氮的有机电致发光材料及其在有机电致发光器件上的应用，属于半导体技术领域。所述含硼和氮的有机电致发光材料选自如通式(1)所示的结构：本发明还公开了上述含硼和氮的有机电致发光材料在有机电致发光器件上的应用。本发明的含硼和氮的有机电致发光材料由硼基团组成，基团刚性较强，具有分子间不易结晶、不易聚集、成膜性良好的特点。本发明的含硼和氮的有机电致发光材料作为有机电致发光器件的发光层材料使用时，器件的电流效率，功率效率和外量子效率均得到很大改善；同时，对于器件寿命提升非常明显。
• Gelzer, Chemische Berichte, 1888, vol. 21, p. 2956
  作者：Gelzer

  DOI：——

  日期：——
• US8026253B2
  申请人：——

  公开号：US8026253B2

  公开（公告）日：2011-09-27