acetone selenosemicarbazone | 21198-80-1

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: acetone selenosemicarbazone
• 英文别名: propan-2-one selenosemicarbazone；1-isopropylidene-selenosemicarbazide；Aceton-selenosemicarbazon；N'-(propan-2-ylideneamino)carbamimidoselenoic acid
• CAS: 21198-80-1
• 化学式: C₄H₉N₃Se
• 分子量: 178.096
• InChiKey: MPJDZXYOTQROCN-UHFFFAOYSA-N

物化性质

• 沸点：
  243.7±23.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.81
• 重原子数：
  8.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  50.41
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  acetone selenosemicarbazone 在 一水合肼 作用下， 以 甲醇 为溶剂， 生成 氨基硒脲
  参考文献：
  名称：

  （1,3-selenazol-2-yl）hydrazones及其硫类似物的 Co（iii）配合物†

  摘要：

  制备了具有（1,3-硒唑-2-基）hydr作为未探索的一类配体的第一批Co（III）配合物，并通过NMR光谱和X射线衍射分析对其进行了表征。新型配体作为NNN三齿螯合剂形成八面体Co（III）复合体。探索了结构变化对配体外围的影响以及硒的硒等位置换对配合物的电化学和电子吸收特性的影响。为了支持实验数据，还进行了密度泛函理论（DFT）计算。在DFT方法中计算了理论NMR化学位移，相对能量和自然键轨道（NBO）分析，而时变密度泛函理论（TD-DFT）计算了单重激发态能和HOMO-LUMO能隙。该电˚F -和亲˚F +Fukui功能非常适合在分子中找到亲电子和亲核中心。（1,3-selenazol-2-yl）-和（1,3-thiazol-2-yl）hydra Co（III）配合物均显示出强大的抗微生物和抗氧化活性。它们之间的显着差异是硒化合物的细胞毒性较小。

  DOI：

  10.1039/c6dt04785h
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 一水合肼 作用下， 生成 acetone selenosemicarbazone
  参考文献：
  名称：

  Huls; Renson, Bulletin des Societes Chimiques Belges, 1956, vol. 65, p. 511,520

  摘要：

  DOI：

文献信息

• Some 2-Iminoselenazolidin-4-ones and related compounds
  作者：A M Comrie、D Dingwall、J B Stenlake

  DOI：10.1111/j.2042-7158.1964.tb07455.x

  日期：2011.4.12

  A series of 2-iminoselenazolidin-4-ones, selenazolidine-2,4-diones and some 2-alkylidenehydrazones have been synthesised. Wide-range screening for biological activity failed to reveal any compounds of promise.

  摘要：已合成一系列2-亚硒代噁唑啉-4-酮、硒代噁唑啉-2,4-二酮和一些2-烷基亚硒代肼酮。对生物活性进行广泛筛选未发现任何有前景的化合物。
• Bulka,E. et al., Chemische Berichte, 1963, vol. 96, p. 1996 - 2007
  作者：Bulka,E. et al.

  DOI：——

  日期：——
• Bulka,E. et al., Chemische Berichte, 1961, vol. 94, p. 2763 - 2768
  作者：Bulka,E. et al.

  DOI：——

  日期：——
• Bulka,E. et al., Chemische Berichte, 1961, vol. 94, p. 1127 - 1137
  作者：Bulka,E. et al.

  DOI：——

  日期：——
• The Anticalcific Effect of Glutaraldehyde Detoxification on Bioprosthetic Aortic Wall Tissue in the Sheep Model
  作者：Peter Zilla、Christoph Weissenstein、Mona Bracher、Paul Human

  DOI：10.1111/j.1540-8191.2001.tb00551.x

  日期：2001.11

  Background: Increasing concentrations of glutaraldehyde (GA) lead to a decreased rather than increased calcification of bioprosthetic aortic wall tissue. This study determined to what extent the benefit of better cross-linking is masked by the intrinsic propensity of GA towards calcification. Materials and Methods: Porcine aortic roots were immediately fixed at the abattoir at three different concentrations of GA (0.2%, 1.0%, and 3.0% for 1 week at 4 C). Subsequently, roots underwent a GA extraction process using high volumes of Urazole solution (acetic acid buffer, pH 4.5, 37degreesC, 1 week) followed by NaBH4 reduction (2 days, 37 C). Roots were implanted in the distal aortic arch of young sheep for 6 weeks and 6 months. Calcium analysis was quantitatively done by atomic absorption spectrophotometry and qualitatively assessed by light microscopy on Von Kossa stains. Results: There was a distinct anticalcification effect of GA detoxification after 6 weeks (56.8% to 97.9%; 95% confidence interval [CI]), which stabilized on a more moderate level after 6 months of implantation (19.1% to 31.6%; 95% CI). The most pronounced effect of GA extraction was seen in 0.2% fixed tissue, where aortic wall calcification was mitigated by 97% and 32% after 6 weeks and 6 months, respectively. Mitigation of aortic wall calcification was 71% (6 weeks) and 21% (6 months) in the 3.0% GA group. The combined effect of higher cross-link density and detoxification achieved an 82% (6 weeks) and 48% (6 months) reduction of calcium levels in the 3.0% GA group. In long-term implants (6 months), detoxification alone on top of standard 0.2% GA fixation was as effective (from 174.1 +/- 11.9 mug/mg without detoxification to 119.3 +/- 19.3 mug/mg with detoxification) as 3.0% fixation (114.8 +/- 10.0 mug/mg without detoxification to 91.3 +/- 11.5 mug/mg with detoxification). Conclusion: We were able to determine in the circulatory sheep model to what degree the intrinsic procalcific effect of GA counteracts the protective effect of higher cross-link density. Our study also established that the effect of detoxification is particularly pronounced in commercial low-grade fixation.