3,5-dinitro-benzoic acid-(4-hydroxy-anilide) | 99847-35-5

• 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: 3,5-dinitro-benzoic acid-(4-hydroxy-anilide)
• 英文别名: 3,5-Dinitro-benzoesaeure-(4-hydroxy-anilid)；3,5-dinitro-N-(4-oxoniophenyl)benzenecarboximidate
• CAS: 99847-35-5
• 化学式: C₁₃H₉N₃O₆
• 分子量: 303.231
• InChiKey: NDCNCZXDIRRHQH-UHFFFAOYSA-N

物化性质

• 熔点：
  263 °C
• 沸点：
  437.2±45.0 °C(Predicted)
• 密度：
  1.592±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  22
• 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：
  141
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3,5-dinitro-benzoic acid-(4-hydroxy-anilide) 在 palladium on activated charcoal 、 肼 作用下， 以 乙醇 为溶剂， 生成 3,5-diamino-N-(4-hydroxyphenyl)benzamide
  参考文献：
  名称：

  A convenient strategy to functionalize carbon nanotubes with ascorbic acid and its effect on the physical and thermomechanical properties of poly(amide–imide) composites

  摘要：

  DOI：

  10.1016/j.jssc.2013.12.021
• 作为产物：
  描述：

  3,5-二硝基苯甲酸 、 对氨基苯酚 在 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 以61%的产率得到3,5-dinitro-benzoic acid-(4-hydroxy-anilide)
  参考文献：
  名称：

  Synthesis, antimicrobial, and QSAR studies of substituted benzamides

  摘要：

  A series of new substituted benzamides were synthesized and tested in vitro for their antibacterial activity against Grampositive and Gram-negative bacteria and as well for antifungal activity. The compounds 8i and 9 showed better activity among the different benzamides synthesized. The structural characteristics governing antibacterial activities of substituted benzamides were studied using QSAR methodology. The results showed that the antimicrobial activity could be modeled using the topological descriptors, molecular connectivity indices ((2)chi(v) and (2)chi) and Kiers shape index (kappa alpha(1)). The low residual activity and high cross-validated r(2) values (r(cv)(2)) observed indicated the predictive ability of the developed QSAR models. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.03.074

文献信息

• Ismailskii; Belozwetow, Zhurnal Obshchei Khimii, 1941, vol. 11, p. 650,655
  作者：Ismailskii、Belozwetow

  DOI：——

  日期：——
• Smirnow, Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1377,1383
  作者：Smirnow

  DOI：——

  日期：——
• Smirnow, Doklady Akademii Nauk SSSR, 1958, vol. 120, p. 544,547
  作者：Smirnow

  DOI：——

  日期：——
• Synthesis, antimicrobial, and QSAR studies of substituted benzamides
  作者：Anil Kumar、Balasubramanian Narasimhan、Devinder Kumar

  DOI：10.1016/j.bmc.2007.03.074

  日期：2007.6

  A series of new substituted benzamides were synthesized and tested in vitro for their antibacterial activity against Grampositive and Gram-negative bacteria and as well for antifungal activity. The compounds 8i and 9 showed better activity among the different benzamides synthesized. The structural characteristics governing antibacterial activities of substituted benzamides were studied using QSAR methodology. The results showed that the antimicrobial activity could be modeled using the topological descriptors, molecular connectivity indices ((2)chi(v) and (2)chi) and Kiers shape index (kappa alpha(1)). The low residual activity and high cross-validated r(2) values (r(cv)(2)) observed indicated the predictive ability of the developed QSAR models. (C) 2007 Elsevier Ltd. All rights reserved.
• A convenient strategy to functionalize carbon nanotubes with ascorbic acid and its effect on the physical and thermomechanical properties of poly(amide–imide) composites
  作者：Shadpour Mallakpour、Amin Zadehnazari

  DOI：10.1016/j.jssc.2013.12.021

  日期：2014.3