4-iso-amylsufanylphthalonitrile | 1207558-51-7

• 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: 4-iso-amylsufanylphthalonitrile
• 英文别名: 4-i-amylthiophthalonitrile；4-isopentylsulfanylphthalonitrile；4-[(3-Methylbutyl)Sulfanyl]Phthalonitrile；4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile
• CAS: 1207558-51-7
• 化学式: C₁₃H₁₄N₂S
• 分子量: 230.334
• InChiKey: LOFGBGBCVMZHMR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  72.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-iso-amylsufanylphthalonitrile 以 xylene 为溶剂， 生成
  参考文献：
  名称：

  Subphthalocyanine Derivatives Having a Phosphorus Group as an Axial Substituent

  摘要：

  报道了具有磷基团作为轴向取代基的新型亚酞菁的合成及其性质。这些材料的优异溶解性可能为光学薄膜提供一种良好的生产方法，而不会损害原始亚酞菁特有的优良性质。

  DOI：

  10.1246/bcsj.20110308
• 作为产物：
  描述：

  4-硝基邻苯二甲腈 、 异戊硫醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以78.6%的产率得到4-iso-amylsufanylphthalonitrile
  参考文献：
  名称：

  具有直接 B-C 键的轴向取代基的亚酞菁：一般制备和物理性质

  摘要：

  报道了一种新的合成方法和对具有直接硼-碳键的轴向取代基的亚酞菁 (SubPcs) 的表征。发现 SubPcs 更轻...

  DOI：

  10.1246/cl.2010.1108

文献信息

• 金属フタロシアニン及びそのナノ粒子
  申请人：国立大学法人埼玉大学

  公开号：JP2015107947A

  公开（公告）日：2015-06-11

  【課題】有機溶媒に対して可溶性である新規な金属フタロシアニンとその製造方法を提供すること。【解決手段】下記示されるフタロシアニン化合物の製造方法。【選択図】なし

  提供一种对有机溶剂具有溶解性的新型金属酞菁及其制备方法。制备下述所示酞菁化合物的方法。【选择图】无
• Subphthalocyanines Having Axial Substituent with Direct B–C Bond: General Preparation and Physical Properties
  作者：Yasuhiro Yamasaki、Tomohiro Mori

  DOI：10.1246/cl.2010.1108

  日期：2010.10.5

  A novel synthetic methodology and the characterization of subphthalocyanines (SubPcs) having an axial substituent with a direct boron–carbon bond are reported. The SubPcs are found to be more light...

  报道了一种新的合成方法和对具有直接硼-碳键的轴向取代基的亚酞菁 (SubPcs) 的表征。发现 SubPcs 更轻...
• μ-Oxo-Bridged Subphthalocyanine Dimers: Preparation and Characterization by X-ray Structure Analysis
  作者：Yasuhiro Yamasaki、Tomohiro Mori

  DOI：10.1246/bcsj.20110182

  日期：2011.11.15

  In connection with our previous research on μ-oxo-bridged metal phthalocyanine dimers, we have synthesized μ-oxo-bridged subphthalocyanine dimers (μ-oxo subpc dimers) with various peripheral substituents and studied their properties. Compared to the corresponding subpc monomer, the Q-band absorption of subpc dimers broadens, the wavelength undergoes a blue shift by approximately 30–35 nm, and the molar absorptivity is enhanced almost 1.5–2.0 times. Additionally, its solubility in various organic solvents is much improved. We carried out an X-ray crystal structure analysis of [B(subpc)}2O] and provided a direct observation of its asymmetric structure for the first time.

  与我们之前对μ-氧桥接金属酞菁二聚体的研究相关，我们合成了具有多种外围取代基的μ-氧桥接亚酞菁二聚体（μ-氧亚酞菁二聚体）并研究了它们的性质。与相应的亚酞菁单体相比，亚酞菁二聚体的Q带吸收变宽，波长蓝移约30-35纳米，摩尔吸光度增强了近1.5-2.0倍。此外，它在各种有机溶剂中的溶解度有了显著提高。我们对[B(subpc)}2O]进行了X射线晶体结构分析，并首次直接观察到了其不对称结构。
• Sulfanylphthalonitrile analogues as selective and potent inhibitors of monoamine oxidase B
  作者：Mietha M. Van der Walt、Gisella Terre’Blanche、Anna C.U. Lourens、Anél Petzer、Jacobus P. Petzer

  DOI：10.1016/j.bmcl.2012.10.070

  日期：2012.12

  It has recently been reported that nitrile containing compounds frequently act as potent monoamine oxidase B (MAO-B) inhibitors. Modelling studies suggest that this high potency inhibition may rely, at least in part, on polar interactions between nitrile functional groups and polar moieties within the MAO-B substrate cavity. In an attempt to identify potent and selective inhibitors of MAO-B and to contribute to the known structure-activity relationships of MAO inhibition by nitrile containing compounds, the present study examined the MAO inhibitory properties of series of novel sulfanylphthalonitriles and sulfanylbenzonitriles. The results document that the evaluated compounds are potent and selective MAO-B inhibitors with most homologues possessing IC50 values in the nanomolar range. In general, the sulfanylphthalonitriles exhibited higher binding affinities for MAO-B than the corresponding sulfanylbenzonitrile homologues. Among the compounds evaluated, 4-[(4-bromobenzyl)sulfanyl]phthalonitrile is a particularly promising inhibitor since it displayed a high degree of selectivity (8720-fold) for MAO-B over MAO-A, and potent MAO-B inhibition (IC50 = 0.025 mu M). Based on these observations, this structure may serve as a lead for the development of therapies for neurodegenerative disorders such as Parkinson's disease. (C) 2012 Elsevier Ltd. All rights reserved.
• Subphthalocyanine Derivatives Having a Phosphorus Group as an Axial Substituent
  作者：Yasuhiro Yamasaki、Tomohiro Mori

  DOI：10.1246/bcsj.20110308

  日期：2012.2.15

  The synthesis and properties of novel subphthalocyanines having a phosphorus group as an axial substituent are reported. The excellent solubility of these materials may provide a good production method for optical films without impairing the excellent properties peculiar to the original subphthalocyanines.

  报道了具有磷基团作为轴向取代基的新型亚酞菁的合成及其性质。这些材料的优异溶解性可能为光学薄膜提供一种良好的生产方法，而不会损害原始亚酞菁特有的优良性质。