sodium niflumate | 54821-89-5

• 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: sodium niflumate
• 英文别名: Sodium;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
• CAS: 54821-89-5
• 化学式: C₁₃H₈F₃N₂O₂*Na
• 分子量: 304.204
• InChiKey: WBVBKVKLGRAMRW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.79
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  copper(ll) sulfate pentahydrate 、 sodium niflumate 以 水 为溶剂， 以90%的产率得到hydrated copper(II) niflumate
  参考文献：
  名称：

  New copper(II) niflumate complexes with N-donor ligands: Synthesis, characterization and evaluation of anticancer potential against human cell lines

  摘要：

  Five new copper(II) niflumate complexes, [Cu(en)(2)(nif)(2)], 1, [Cu(unsym-dmen)(nif)(2)], 2, [Cu(pn)(2)(nif)(2)] [Cu(pn)(2)(H2O)(2)](nif)(2) 3, [Cu(beta-Pic)(2)(nif)(2)], 4, [Cu(gamma-Pic)(2)(nif)(2)] 5 (where en = ethylenediamine, pn = propan-1,3-diamine, unsym-dmen = 1,1-dimethyl-ethylenediamine, beta-pic = 3-methylpyridine, gamma-pic = 4-methylpyridine, nif = niflumate) have been synthesized by using appropriate starting materials and methanol-water (4:1 v/v) as solvent. All the above synthesized complexes 1-5 have been characterized by spectroscopic methods (UV-Vis, FT-IR, and EPR). The structures of complexes 1,3 and 5 have been unambiguously determined by single crystal X-ray structure determination which clearly revealed that these complexes are mononuclear complexes. The structure of complex 4 has been optimized by DFT calculations. In all complexes 1-5, niflumate ligand shows direct coordination to central copper(II) ion leading to covalent character of these complexes, although the complex 3 also contains cationic moiety [Cu(pn)(2)(nif)(2)](2+) and two nifumate ions. The ability of all the complexes to show cytotoxicity against human cancer cell lines has also been evaluated.

  DOI：

  10.1016/j.ica.2019.01.020
• 作为产物：
  描述：

  氟尼酸 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 sodium niflumate
  参考文献：
  名称：

  尼氟酸与一些过渡金属离子（Mn(II)、Fe(III)、Co(II)、Ni(II)、Cu(II) 和 Zn(II)）配合物的绿色合成。光谱、热分析和抗菌研究

  摘要：

  摘要 使用绿色合成法在固态下获得了新的 Mn(II)、Fe(III)、Co(II)、Ni(II)、Cu(II) 和 Zn(II) 离子与尼氟酸 (Hnif) 的配合物。并对它们的理化性质、空气和氮气中的热分析行为以及抗菌活性进行了研究。使用元素分析 (EA)、EDTA 络合滴定和 TG/DTG-DSC 分析的结果，确定所得化合物的最小分子式为 M(nif)2·nH2O（其中 M 表示金属离子，nif 是硝氟酸盐）离子和 n = 1 – 2.25）。例外是与 Fe(III) 离子的复合物，式为 Fe(nif)3·H2O。得出的结论是硝氟酸配体以两种不同的方式与金属离子结合。TG/DTG-DSC 分析表明，所得化合物的热分解是一个多阶段过程，具体取决于金属离子和进行的气氛。基于详细的 DSC 分析，表明这些化合物的脱水分两步进行。通过使用耦合 TG-FTIR-MS 技术，检查了合成化合物的分解

  DOI：

  10.1016/j.tca.2020.178814

文献信息

• Soeder, Alfons; Perrey, Klaus, Polish Journal of Chemistry, 1980, vol. 54, # 6, p. 1305 - 1311
  作者：Soeder, Alfons、Perrey, Klaus

  DOI：——

  日期：——
• SOEDER A.; PERREY K., POL. J. CHEM., 1980, 54, NO 6, 1305-1311
  作者：SOEDER A.、 PERREY K.

  DOI：——

  日期：——
• New copper(II) niflumate complexes with N-donor ligands: Synthesis, characterization and evaluation of anticancer potential against human cell lines
  作者：Santosh Kumar、Raj Pal Sharma、Paloth Venugopalan、Valeria Ferretti、Michel Tarpin、Stéphanie Sayen、Emmanuel Guillon

  DOI：10.1016/j.ica.2019.01.020

  日期：2019.3

  Five new copper(II) niflumate complexes, [Cu(en)(2)(nif)(2)], 1, [Cu(unsym-dmen)(nif)(2)], 2, [Cu(pn)(2)(nif)(2)] [Cu(pn)(2)(H2O)(2)](nif)(2) 3, [Cu(beta-Pic)(2)(nif)(2)], 4, [Cu(gamma-Pic)(2)(nif)(2)] 5 (where en = ethylenediamine, pn = propan-1,3-diamine, unsym-dmen = 1,1-dimethyl-ethylenediamine, beta-pic = 3-methylpyridine, gamma-pic = 4-methylpyridine, nif = niflumate) have been synthesized by using appropriate starting materials and methanol-water (4:1 v/v) as solvent. All the above synthesized complexes 1-5 have been characterized by spectroscopic methods (UV-Vis, FT-IR, and EPR). The structures of complexes 1,3 and 5 have been unambiguously determined by single crystal X-ray structure determination which clearly revealed that these complexes are mononuclear complexes. The structure of complex 4 has been optimized by DFT calculations. In all complexes 1-5, niflumate ligand shows direct coordination to central copper(II) ion leading to covalent character of these complexes, although the complex 3 also contains cationic moiety [Cu(pn)(2)(nif)(2)](2+) and two nifumate ions. The ability of all the complexes to show cytotoxicity against human cancer cell lines has also been evaluated.
• Green synthesis of niflumic acid complexes with some transition metal ions (Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II)). Spectroscopic, thermoanalytical and antibacterial studies
  作者：Lidia Zapała、Małgorzata Kosińska-Pezda、Łukasz Byczyński、Wojciech Zapała、Urszula Maciołek、Elżbieta Woźnicka、Ewa Ciszkowicz、Katarzyna Lecka-Szlachta

  DOI：10.1016/j.tca.2020.178814

  日期：2021.2

  Abstract New complexes of Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) ions with niflumic acid (Hnif) were obtained in solid state using a green synthesis method and their physico-chemical properties, thermoanalytical behaviour in air and nitrogen as well as antibacterial activity were studied. Employing the results of elemental analysis (EA), complexometric titration with EDTA and TG/DTG-DSC analysis

  摘要 使用绿色合成法在固态下获得了新的 Mn(II)、Fe(III)、Co(II)、Ni(II)、Cu(II) 和 Zn(II) 离子与尼氟酸 (Hnif) 的配合物。并对它们的理化性质、空气和氮气中的热分析行为以及抗菌活性进行了研究。使用元素分析 (EA)、EDTA 络合滴定和 TG/DTG-DSC 分析的结果，确定所得化合物的最小分子式为 M(nif)2·nH2O（其中 M 表示金属离子，nif 是硝氟酸盐）离子和 n = 1 – 2.25）。例外是与 Fe(III) 离子的复合物，式为 Fe(nif)3·H2O。得出的结论是硝氟酸配体以两种不同的方式与金属离子结合。TG/DTG-DSC 分析表明，所得化合物的热分解是一个多阶段过程，具体取决于金属离子和进行的气氛。基于详细的 DSC 分析，表明这些化合物的脱水分两步进行。通过使用耦合 TG-FTIR-MS 技术，检查了合成化合物的分解