2-aminobenzothiazol-3-ium pyridinium-2,6-dicarboxylate | 1610358-20-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 2-aminobenzothiazol-3-ium pyridinium-2,6-dicarboxylate
• 英文别名: 1,3-Benzothiazol-2-amine;pyridine-2,6-dicarboxylic acid；1,3-benzothiazol-2-amine;pyridine-2,6-dicarboxylic acid
• CAS: 1610358-20-7
• 化学式: C₇H₅NO₄*C₇H₆N₂S
• 分子量: 317.325
• InChiKey: YJPOVSIJLGRHJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.36
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  155
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-aminobenzothiazol-3-ium pyridinium-2,6-dicarboxylate 、 nickel(II) acetate tetrahydrate 以 乙醇 、 水 为溶剂， 反应 2.0h， 以75%的产率得到(2-aminobenzothiazole)₂*(H⁺)₂[Ni(pyridine-2,6-dicarboxylic acid(-2H))₂]*4H₂O
  参考文献：
  名称：

  Synthesis and characterization of a proton transfer salt between 2,6-pyridinedicarboxylic acid and 2-aminobenzothiazole, and its complexes and their inhibition studies on carbonic anhydrase isoenzymes

  摘要：

  A novel proton transfer compound (HABT)(+)(Hdipic)(-) (1) obtained from ABT and H(2)dipic and its metal complexes (2-5) have been prepared and characterized by spectroscopic techniques. Single crystal X-ray diffraction method has also been applied to 2 and 5. While complex 2 has a distorted octahedral conformation, 5 exhibits a distorted square pyramidal structure. The structures of 3 and 4 might be proposed as octahedral according to experimental data. All compounds were also evaluated for their in vitro inhibition effects on hCA I and II for their hydratase and esterase activities. Although there is no inhibition for hydratase activities, all compounds have inhibited the esterase activities of hCA I and II. The comparison of the inhibition studies of 1-5 to parent compounds indicates that 1-5 have superior inhibitory effects. The inhibition effects of 2-5 are also compared to inhibitory properties of the metal complexes of ABT and H(2)dipic, revealing an improved transfection profile.

  DOI：

  10.3109/14756366.2013.782299
• 作为产物：
  描述：

  2-氨基苯并噻唑 、 吡啶-2,6-二甲酸 以 乙醇 为溶剂， 反应 3.0h， 以90%的产率得到2-aminobenzothiazol-3-ium pyridinium-2,6-dicarboxylate
  参考文献：
  名称：

  Eu(III)、Tb(III) 和 Cu(II) 与 2,6-吡啶二羧酸和 2-氨基苯并噻唑之间的质子转移化合物的配合物：结构和物理性质的表征

  摘要：

  摘要 由 2-氨基苯并噻唑 (ABT) 和 2,6-吡啶二甲酸 (Pydc) 及其 Eu(III)、Tb(III)、和 Cu(II) 配合物 (ABT)3[Eu(Pydc)3]·5H2O (2), (ABT)3[Tb(Pydc)3]·5H2O (3), 和 (ABT)[Cu(Pydc)( PydcH)]·3H2O (4) 在环境条件下获得，并通过单晶 X 射线衍射分析进行结构验证，并通过元素分析、粉末 X 射线衍射 (PXRD)、红外光谱 (IR)、热重分析 ( TGA）和磁性测量。化合物 2-4 是第一个已知的固体，其中含有带 Pydc 配体的复合阴离子、2-氨基苯并噻唑阳离子 (ABT) 和溶剂化物水分子。在合成 3 的过程中，获得了分子式为 ABTCl∙H2O 的第二相，并通过元素分析和单晶 X 射线衍射表征。5 的不对称单元由六个不对称的 ABT 阳离子、六个氯化物和六个水分子组成。两种镧系元素配合物显示出

  DOI：

  10.1080/00958972.2016.1182632

文献信息

• Complexes of Eu(III), Tb(III) and Cu(II) with proton transfer compound between 2,6-pyridinedicarboxylic acid and 2-aminobenzothiazole: characterization of the structures and physical properties
  作者：Nuša Hojnik、Matjaž Kristl、Gregor Ferk、Amalija Golobič、Matejka Turel、Zvonko Jagličić、Miha Drofenik

  DOI：10.1080/00958972.2016.1182632

  日期：2016.5.2

  infrared spectroscopy (IR), thermogravimetric analysis (TGA), and magnetic measurements. Compounds 2–4 are the first known solids containing complex anions with Pydc ligands, 2-aminobenzothiazole cations (ABT), and solvate water molecules. During the synthesis of 3, a secondary phase with the formula ABTCl∙H2O was obtained and characterized by elemental analysis and single-crystal X-ray diffraction. The

  摘要 由 2-氨基苯并噻唑 (ABT) 和 2,6-吡啶二甲酸 (Pydc) 及其 Eu(III)、Tb(III)、和 Cu(II) 配合物 (ABT)3[Eu(Pydc)3]·5H2O (2), (ABT)3[Tb(Pydc)3]·5H2O (3), 和 (ABT)[Cu(Pydc)( PydcH)]·3H2O (4) 在环境条件下获得，并通过单晶 X 射线衍射分析进行结构验证，并通过元素分析、粉末 X 射线衍射 (PXRD)、红外光谱 (IR)、热重分析 ( TGA）和磁性测量。化合物 2-4 是第一个已知的固体，其中含有带 Pydc 配体的复合阴离子、2-氨基苯并噻唑阳离子 (ABT) 和溶剂化物水分子。在合成 3 的过程中，获得了分子式为 ABTCl∙H2O 的第二相，并通过元素分析和单晶 X 射线衍射表征。5 的不对称单元由六个不对称的 ABT 阳离子、六个氯化物和六个水分子组成。两种镧系元素配合物显示出
• Synthesis and characterization of a proton transfer salt between 2,6-pyridinedicarboxylic acid and 2-aminobenzothiazole, and its complexes and their inhibition studies on carbonic anhydrase isoenzymes
  作者：Halil İlkimen、Cengiz Yenikaya、Musa Sarı、Metin Bülbül、Ekrem Tunca、Hakan Dal

  DOI：10.3109/14756366.2013.782299

  日期：2014.6.1

  A novel proton transfer compound (HABT)(+)(Hdipic)(-) (1) obtained from ABT and H(2)dipic and its metal complexes (2-5) have been prepared and characterized by spectroscopic techniques. Single crystal X-ray diffraction method has also been applied to 2 and 5. While complex 2 has a distorted octahedral conformation, 5 exhibits a distorted square pyramidal structure. The structures of 3 and 4 might be proposed as octahedral according to experimental data. All compounds were also evaluated for their in vitro inhibition effects on hCA I and II for their hydratase and esterase activities. Although there is no inhibition for hydratase activities, all compounds have inhibited the esterase activities of hCA I and II. The comparison of the inhibition studies of 1-5 to parent compounds indicates that 1-5 have superior inhibitory effects. The inhibition effects of 2-5 are also compared to inhibitory properties of the metal complexes of ABT and H(2)dipic, revealing an improved transfection profile.