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4-(4'-hydroxyphenyl)-1-methylpyridinium iodide

中文名称
——
中文别名
——
英文名称
4-(4'-hydroxyphenyl)-1-methylpyridinium iodide
英文别名
4-(1-Methylpyridin-1-ium-4-yl)phenol;iodide
4-(4'-hydroxyphenyl)-1-methylpyridinium iodide化学式
CAS
——
化学式
C12H12NO*I
mdl
——
分子量
313.138
InChiKey
WPMPYSRTMXENDC-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    -1.11
  • 重原子数:
    15
  • 可旋转键数:
    1
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.08
  • 拓扑面积:
    24.1
  • 氢给体数:
    1
  • 氢受体数:
    2

反应信息

  • 作为反应物:
    描述:
    4-(4'-hydroxyphenyl)-1-methylpyridinium iodide四丁基氢氧化铵 作用下, 以 甲醇异丙醇 为溶剂, 反应 0.03h, 以72%的产率得到4-(1'-methylpyridinio-4'-yl)phenolate
    参考文献:
    名称:
    作为非线性光学模型化合物的空间位阻苯氧基吡啶鎓的合成
    摘要:
    具有 π 共轭系统的非中心对称分子,其中包括苯酚吡啶等推挽分子,由于其非线性光学 (NLO) 特性,是一类有前途的新型光电子材料。建模研究表明,两个芳环之间扭曲角的增加导致 NLO 性能的增强。为了通过实验证实这一特征,有必要制备一系列新的受阻吡啶酚盐。本文描述了它们通过 Suzuki 交叉偶联反应的有效合成。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
    DOI:
    10.1002/ejoc.200600030
  • 作为产物:
    参考文献:
    名称:
    Synthesis of 4-[N-methyl-4-pyridinio]-phenolate (POMP) and negative solvatochromism of this model molecule in view of nonlinear optical applications
    摘要:
    -4-[N-Methyl-4-pyridiniol-phenolate or [4-(phenyloxido)-N-methylpyridinium, POMP] has been synthesized via Suzuki cross-coupling reaction. POMP undergoes a strong negative solvatochromism (blue shift) as the solvent polarity increases and behaves qualitatively as the famous empirical polarity parameter ET(30). However, it should be noted that the previously published theoretical investigations of POMP revealed unexpected difficulties in the interpretation of its structure. Interestingly, it is confirmed here in the sense that the experimental transition energy in nonpolar solvents seems by far less important than predicted by different computational methods. Therefore, POMP is highly prospective for (i) the comprehension of betaines solvatochromism, (ii) the development of new molecules with large first and second hyperpolarizabilities useful for doping polymers, the aim being to elaborate efficient processable materials for quadratic optics. (c) 2005 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.tetlet.2005.05.031
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文献信息

  • Vesicular Monoamine Transporter Substrate/Inhibitor Activity of MPTP/MPP<sup>+</sup> Derivatives: A Structure–Activity Study
    作者:D. Shyamali Wimalasena、Rohan P. Perera、Bruce J. Heyen、Inoka S. Balasooriya、Kandatege Wimalasena
    DOI:10.1021/jm070875p
    日期:2008.2.1
    number of MPTP and MPP(+) derivatives that are suitable for the comparative neurotoxicity and complex I inhibition versus dopamine metabolism perturbation studies. Structure-activity studies with bovine chromaffin granule ghosts show that 3'-hydroxy-MPP(+) is one of the best known substrates for the vesicular monoamine transporter (VMAT). A series of compounds that combine the structural features of
    1-甲基-4-苯基-1,2,3,6-四氢吡啶(MPTP),N-甲基-4-苯基吡啶(MPP(+))的活性代谢产物选择性破坏多巴胺能神经元并诱发帕金森氏症疾病。已经提出通过细胞和颗粒的积累来抑制线粒体复合物I和/或干扰多巴胺代谢是神经毒性的一些主要原因。在本研究中,我们已经合成并表征了许多MPTP和MPP(+)衍生物,这些衍生物适用于比较神经毒性和复合物I抑制与多巴胺代谢扰动研究。结构活性研究与牛嗜铬粒鬼魂表明3'-羟基-MPP(+)是水泡单胺转运蛋白(VMAT)的最知名的底物之一。结合MPP(+)和先前表征的VMAT抑制剂3-氨基-2-苯基-丙烯的结构特征的一系列化合物已被确定为最有效的VMAT抑制剂。这些衍生物已用于定义VMAT底物的结构要求和抑制剂活性。
  • Syntheses of Sterically Hindered Pyridinium Phenoxides as Model Compounds in Nonlinear Optics
    作者:Vincent Diemer、Hélène Chaumeil、Albert Defoin、Alain Fort、Alex Boeglin、Christiane Carré
    DOI:10.1002/ejoc.200600030
    日期:2006.6
    increase in the twist angle between the two aromatic rings leads to an enhancement of the NLO properties. In order to confirm this feature experimentally, it was necessary to prepare a series of new hindered pyridinium phenoxides. Their efficient syntheses by Suzuki cross-coupling reactions are described herein.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
    具有 π 共轭系统的非中心对称分子,其中包括苯酚吡啶等推挽分子,由于其非线性光学 (NLO) 特性,是一类有前途的新型光电子材料。建模研究表明,两个芳环之间扭曲角的增加导致 NLO 性能的增强。为了通过实验证实这一特征,有必要制备一系列新的受阻吡啶酚盐。本文描述了它们通过 Suzuki 交叉偶联反应的有效合成。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
  • Synthesis of 4-[N-methyl-4-pyridinio]-phenolate (POMP) and negative solvatochromism of this model molecule in view of nonlinear optical applications
    作者:Vincent Diemer、Hélène Chaumeil、Albert Defoin、Patrice Jacques、Christiane Carré
    DOI:10.1016/j.tetlet.2005.05.031
    日期:2005.7
    -4-[N-Methyl-4-pyridiniol-phenolate or [4-(phenyloxido)-N-methylpyridinium, POMP] has been synthesized via Suzuki cross-coupling reaction. POMP undergoes a strong negative solvatochromism (blue shift) as the solvent polarity increases and behaves qualitatively as the famous empirical polarity parameter ET(30). However, it should be noted that the previously published theoretical investigations of POMP revealed unexpected difficulties in the interpretation of its structure. Interestingly, it is confirmed here in the sense that the experimental transition energy in nonpolar solvents seems by far less important than predicted by different computational methods. Therefore, POMP is highly prospective for (i) the comprehension of betaines solvatochromism, (ii) the development of new molecules with large first and second hyperpolarizabilities useful for doping polymers, the aim being to elaborate efficient processable materials for quadratic optics. (c) 2005 Elsevier Ltd. All rights reserved.
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