tris(2-mercaptobenzyl)amine hydrochloride

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 英文名称: tris(2-mercaptobenzyl)amine hydrochloride
• 英文别名: 2-[[Bis[(2-sulfanylphenyl)methyl]amino]methyl]benzenethiol;hydrochloride
• 化学式: C₂₁H₂₂NS₃*Cl
• 分子量: 420.063
• InChiKey: KQVDXSOCXIPBBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.18
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  6.2
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tetraphenylphosphonium tetrachloridogallate 、 tris(2-mercaptobenzyl)amine hydrochloride 在 Li 作用下， 以 甲醇 、 乙腈 为溶剂， 生成 [GaN(CH2-o-C6H4S)3]
  参考文献：
  名称：

  The Gallium(III) and Indium(III) Complexes of Tris(2-mercaptobenzyl)amine and Tris(2-hydroxybenzyl)amine

  摘要：

  Tris(2-mercaptobenzyl)amine, S3N, and tris(2-hydroxybenzyl)amine, O3N, were investigated with In3+ and Ga3+ in solution and in the solid state to help interpret the contrasting in vivo behavior of their complexes as diagnostic imaging probes. To this end the protonation and metal binding constants were determined and their similarities and differences with those of analogous ligands, including the O3N analogue, are discussed. Seven new crystal structures of Ga(III) and In(III) complexes are also reported: [Ga(S3N)], [Ga(S3N)(1-Me-imid)], [In(S3N)(1-Me-imid)], [In(S3N)(DMF)], [Ga(O3N)(1-Me-imid)], [Ga(O3N)(DMF)], and [In(O3N')(1-Me-imid)](2), where O3N' is the tris(2-hydroxy-3,5-dimethylbenzyl)amine homologue of O3N. The structure of [Ga(S3N)] is 4-coordinate, that of [In(O3N')(1-Me-imid)(2)] is 6-coordinate, and the remaining structures are 5-coordinate.

  DOI：

  10.1021/ic980227j

文献信息

• Synthetic Designs and Structural Investigations of Biomimetic Ni–Fe Thiolates
  作者：Debashis Basu、T. Spencer Bailey、Noémie Lalaoui、Casseday P. Richers、Toby J. Woods、Thomas B. Rauchfuss、Federica Arrigoni、Giuseppe Zampella

  DOI：10.1021/acs.inorgchem.8b02991

  日期：2019.2.18

  ine) complexes, and (iv) organonickel precursors Ni( o-tolyl)Cl(tmeda) and Ni(C6F5)2. The following new nickel precursor complexes were characterized: PPh4[Ni(NS3)] and the dimeric imino/amino-phosphine complexes [NiCl2(PCH═NAn)]2 and [NiCl2(PCH2NHAn)]2 (P = Ph2PC6H4-2-). The iron(II) reagents include [CpFe(CO)2(thf)]BF4, [Cp*Fe(CO)(MeCN)2]BF4, FeI2(CO)4, FeCl2(diphos)(CO)2, and Fe(pdt)(CO)2(diphos)

  描述了几种Ni（μ-SR）2Fe配合物的合成，包括氢化物衍生物，以寻找[NiFe]-加氢酶活性位点的改进模型。镍（II）前体包括（i）具有三脚架配体的镍：Ni（PS3）-和Ni（NS3）-（PS33- =三（苯基-2-硫代甲基）膦，NS33- =三（苄基-2-硫代甲基） ）胺），（ii）传统的二膦二硫酸酯，包括手性二膦R，R-DIPAMP，（iii）阳离子Ni（膦亚胺/胺）络合物和（iv）有机镍前体Ni（邻甲苯基）Cl（tmeda） ）和Ni（C6F5）2。表征了以下新的镍前体配合物：PPh4 [Ni（NS3）]和二聚亚氨基/氨基膦配合物[NiCl2（PCH═NAn）] 2和[NiCl2（PCH2NHAn）] 2（P = Ph2PC6H4-2-） 。铁试剂包括[CpFe（CO）2（thf）] BF4，[Cp * Fe（CO）（MeCN）2] BF4，FeI2（CO）4，FeCl2（diph
• [EN] S3N RADIONUCLIDE COMPLEXES<br/>[FR] COMPLEXES DE RADIONUCLEIDE ET DE S3N
  申请人：THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK

  公开号：WO1999056791A1

  公开（公告）日：1999-11-11

  (EN) A radiolabeled tris(2-mercaptobenzyl)amine complex is provided. Complexes containing analogs of the tris(2-mercaptobenzyl)amine ligand are also described. The complex is useful for diagnostic or therapeutic applications which involve localization and detection of the radiolabel in internal organs. A gallium complex can be localized in the brain.(FR) L'invention concerne un complexe radiomarqué à base de tris(2-mercaptobenzyl)amine, ainsi que des complexes contenant des analogues du ligand de la tris(2-mercaptobenzyl)amine. Ce complexe est utile pour des applications diagnostiques et thérapeutiques qui impliquent la localisation et la détection du complexe radiomarqué dans les organes internes. Un complexe à base de gallium peut être localisé dans le cerveau.
• The Gallium(III) and Indium(III) Complexes of Tris(2-mercaptobenzyl)amine and Tris(2-hydroxybenzyl)amine
  作者：Ramunas J. Motekaitis、Arthur E. Martell、Stephen A. Koch、Hwang、Duncan A. Quarless,、Michael J. Welch

  DOI：10.1021/ic980227j

  日期：1998.11.1

  Tris(2-mercaptobenzyl)amine, S3N, and tris(2-hydroxybenzyl)amine, O3N, were investigated with In3+ and Ga3+ in solution and in the solid state to help interpret the contrasting in vivo behavior of their complexes as diagnostic imaging probes. To this end the protonation and metal binding constants were determined and their similarities and differences with those of analogous ligands, including the O3N analogue, are discussed. Seven new crystal structures of Ga(III) and In(III) complexes are also reported: [Ga(S3N)], [Ga(S3N)(1-Me-imid)], [In(S3N)(1-Me-imid)], [In(S3N)(DMF)], [Ga(O3N)(1-Me-imid)], [Ga(O3N)(DMF)], and [In(O3N')(1-Me-imid)](2), where O3N' is the tris(2-hydroxy-3,5-dimethylbenzyl)amine homologue of O3N. The structure of [Ga(S3N)] is 4-coordinate, that of [In(O3N')(1-Me-imid)(2)] is 6-coordinate, and the remaining structures are 5-coordinate.