3,4-dinitrobenzophenone | 33609-48-2

• 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: 3,4-dinitrobenzophenone
• 英文别名: 3,4-Dinitrobenzophenon；(3,4-Dinitrophenyl)(phenyl)methanone；(3,4-dinitrophenyl)-phenylmethanone
• CAS: 33609-48-2
• 化学式: C₁₃H₈N₂O₅
• 分子量: 272.217
• InChiKey: BABWJHLNEZRUHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  3,4-dinitrobenzophenone 在 盐酸 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 24.0h， 生成 甲苯咪唑
  参考文献：
  名称：

  Design and synthesis of a novel candidate compound NTI-007 targeting sodium taurocholate cotransporting polypeptide [NTCP]–APOA1–HBx–Beclin1-mediated autophagic pathway in HBV therapy

  摘要：

  Sodium taurocholate cotransporting polypeptide (NTCP) is a multiple transmembrane transporter predominantly expressed in the liver, functioning as a functional receptor for HBV. Through our continuous efforts to identify NTCP as a novel HBV target, we designed and synthesized a series of new compounds based on the structure of our previous compound NT-5. Molecular docking and MD simulation validated that a new compound named NTI-007 can tightly bind to NTCP, whose efficacy was also measured in vitro virological examination and cytotoxicity studies. Furthermore, autophagy was observed in NTI-007 incubated HepG2.2.15 cells, and results of q-PCR and Western blotting revealed that NTI-007 induced autophagy through NTCP-APOA1-HBx-Beclin1-mediated pathway. Taken together, considering crucial role of NTCP in HBV infection, NTCP-mediated autophagic pathway may provide a promising strategy of HBV therapy and given efficacy of NTI-007 triggering autophagy. Our study suggests pre-clinical potential of this compound as a novel anti-HBV drug candidate. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.01.020
• 作为产物：
  描述：

  3,4-二硝基甲苯 在 chromium(VI) oxide 、 三氯化铝 、 氯化亚砜 、 硫酸 作用下， 反应 29.17h， 生成 3,4-dinitrobenzophenone
  参考文献：
  名称：

  Dobrodei; El'tsov, Russian Journal of General Chemistry, 1998, vol. 68, # 4, p. 620 - 629

  摘要：

  DOI：

文献信息

• A Fast, High-Yield Preparation of Vicinal Dinitro Compounds Using HOF·CH₃CN
  作者：Elizabeth Golan、Shlomo Rozen

  DOI：10.1021/jo030217m

  日期：2003.11.1

  reacted with various aliphatic and aromatic vicinal diamino compounds. The products were the rare, vicinal dinitro derivatives formed in excellent yields and short reaction times. This is in contrast to other oxygen-transfer agents which tend to break the central C-C bond of the diamino precursor. This reaction was also used for making dinitro compounds with all four oxygens, being the [18]O isotope

  HOF.CH3CN，一种非常有效的氧转移剂，与各种脂肪族和芳香族邻二氨基化合物反应。产物是稀有的，邻位的二硝基衍生物，形成的产率高，反应时间短。这与倾向于破坏二氨基前体的中央CC键的其他氧转移剂相反。该反应还用于制备具有所有四个氧的[18] O同位素二硝基化合物。
• US4492708A
  申请人：——

  公开号：US4492708A

  公开（公告）日：1985-01-08