1-(1,3-苯并噻唑-2-基硫基)-N,N-二甲基甲胺 | 10220-35-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 1-(1,3-苯并噻唑-2-基硫基)-N,N-二甲基甲胺
• 英文名称: 1-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylmethanamine
• 英文别名: Benzothiazole, 2-(dimethylaminomethyl)thio-
• CAS: 10220-35-6
• 化学式: C₁₀H₁₂N₂S₂
• 分子量: 224.351
• InChiKey: SLOMIKLOVPVEAX-UHFFFAOYSA-N

物化性质

• 沸点：
  320.8±44.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四甲基甲烷二胺 、 2-巯基苯并噻唑 在 samarium(III) chloride hexahydrate 作用下， 反应 1.5h， 以96%的产率得到1-(1,3-苯并噻唑-2-基硫基)-N,N-二甲基甲胺
  参考文献：
  名称：

  N,N,N′,N′-tetramethylmethanediamine, efficient reagent for thioles aminomethylation

  摘要：

  Efficient method was developed for thiols aminomethylation using N,N,N',N'-tetra-methylmethanediamine in the presence of Sm and Fe salts. Aminosulfides were obtained in high yields and selectivity.

  DOI：

  10.1134/s1070428012020042

文献信息

• IDO INHIBITORS AND THERAPEUTIC USES THEREOF
  申请人：Roehrig Ute

  公开号：US20110112282A1

  公开（公告）日：2011-05-12

  Compounds of formula (I), and pharmaceutically acceptable salts thereof, in which each compound is adapted to occupy the binding site of human IDO, which comprises a large hydrophobic pocket A and a second, proximal hydrophobic pocket B, the compound comprising at least one of the following elements: (i) a large hydrophobic fragment to substantially fill pocket A in the binding site of human IDO; (ii) an atom that can coordinate to the heme iron of human IDO, (iii) a positively charged group that can form a salt-bridge with the heme 7-propionate of the human IDO; (iv) a negatively charged group that can form a salt-bridge with Arg231 of the human IDO; (v) a hydrophobic group that can form van der Waals interactions with pocket B; and (vi) one or more substituents that can hydrogen bond to Ser167 and to Gly262, and as IDO inhibitors and their therapeutic use, eg in the treatment of cancer.