3,4,5-tri(n-butyloxy)benzoic acid | 102020-55-3

• 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: 3,4,5-tri(n-butyloxy)benzoic acid
• 英文别名: 3,4,5-tri-n-butoxybenzoic acid；3,4,5-tris(n-butan-1-yloxy)benzoic acid；3,4,5-tri(butyloxy)-benzoic acid；3,4,5-tributoxybenzoic acid；3,4,5-Tributoxy-benzoesaeure
• CAS: 102020-55-3
• 化学式: C₁₉H₃₀O₅
• 分子量: 338.444
• InChiKey: MYRJYOCCEFUWBR-UHFFFAOYSA-N

物化性质

• 熔点：
  70.5 °C
• 沸点：
  451.4±40.0 °C(Predicted)
• 密度：
  1.049±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  24
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4,5-tri(n-butyloxy)benzoic acid 在 乙酸酐 、 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 1.0h， 以20.1%的产率得到(3,4,5-Tributoxybenzoyl) 3,4,5-tributoxybenzoate
  参考文献：
  名称：

  Novel Superstructure of Nondiscoid Mesogens:  Uneven-Parallel Association of Half-Disk Molecules, 3,4,5-Trialkoxybenzoic Anhydrides, to a Columnar Structure and Its One-Directionally Geared Interdigitation

  摘要：

  Compact and simple nondiscoid mesogens, trialkoxybenzoic anhydrides 2-11 ((RO)(3)C6H2CO-O-CO-C6H2(OR)(3), R = C2H5, n-C3H7, n-C4H9, n-C6H13, n-C8H17, n-C10H21, n-C12H25, n-C14H29, n-C16H33, and (S)- and (R)-3,7-dimethyloctyl) were designed and synthesized, and their superstructures were investigated by polarized light microscopy, differential scanning calorimetry, calculation (MM2 and AM1), circular dichroism spectroscopy, and X-ray diffraction. As the result, in the cases of 5-9 and 11, the half-disk molecules in the liquid crystal phases were self-assembled by the dipole-dipole interaction between their carbonyl groups to a column in which the molecules were piled up in an alternately antiparallel manner, and the columns were interdigitated each other. The observed interdigitations were highly directional in the perpendicular direction to the column axis. In the case of compound 11 which has (S)- or (R)-3,7-dimethyloctyl groups, a helical organization of the molecules in the column was estimated from the peaks in the circular dichroism spectra. This is the first report of a one-directionally interdigitated columnar phase, and these compounds are the first liquid crystalline acid anhydrides. It was demonstrated that a -CO-O-CO- moiety is useful as a polar junction in liquid crystalline compounds.

  DOI：

  10.1021/ja012156k
• 作为产物：
  描述：

  没食子酸 在 氢氧化钾 、 potassium carbonate 、 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 3,4,5-tri(n-butyloxy)benzoic acid
  参考文献：
  名称：

  Depigmenting Activity and Low Cytotoxicity of Alkoxy Benzoates or Alkoxy Cinnamte in Cultured Melanocytes

  摘要：

  为了获得有效且安全的局部脱色剂，我们合成了含百里酚基团的羟基苯甲酸盐、烷氧基苯甲酸盐和3,4,5-三甲氧基肉桂酸盐，并对其在培养的黑素细胞中抑制黑色素合成的高水平活性进行了筛选。我们使用小鼠黑素细胞系测试了八种化合物的脱色效果和细胞毒性。研究发现，通过将3,4,5-三烷氧基苯甲酸和3,4,5-三甲氧基肉桂酸与百里酚结合合成的3,4,5-三烷氧基苯甲酸盐和3,4,5-三甲氧基肉桂酸盐显示出强大的脱色效果和低细胞毒性。化合物4h，5-甲基-2-（甲基乙基）苯基（2E）-3-（3,4,5-三甲氧基苯基）丙-2-烯酸酯，显示出最强的脱色效果（IC50=10 μM）和低细胞毒性（IC50=200 μM）。

  DOI：

  10.1248/cpb.51.1085

文献信息

• Fluorescent columnar bis(boron difluoride) complexes derived from tetraketonates
  作者：Ya-Wen Chen、Yen-Chun Lin、Hsiu-Ming Kuo、Chung K. Lai

  DOI：10.1039/c7tc01425b

  日期：——

  of bis-(boron difluoride) complexes 1a–c derived from substituted tetraketonates 2a–c are reported, and their mesomorphic and optical properties have been investigated. Two single crystals of mesogenic ligand 2a (n = 6) and nonmesogenic diboron complex 1a (n = 14) were obtained, and their single crystal and molecular structures were resolved. Results show that all 2a ligands (n = 6, 8, 10, 12, 14) formed

  据报道，由取代的四酮酸酯2a-c衍生出三个新的双-（二氟化硼）配合物1a-c系列，并研究了它们的介晶和光学性质。获得了两个介晶配体2a（n = 6）和非介晶二硼配合物1a（n = 14）的单晶，并解析了它们的单晶和分子结构。结果表明，所有2a配体（n = 6、8、10、12、14）均形成向列和/或近晶C相。但是，所有2b–c化合物都不是介晶的。相反，bis（BF 2）络合物1a–b是非介晶的，1c（n = 8、10、12）表现出对映体柱状中间相。对于化合物1c，在9.0埃厚的柱层中获得了N cell = 2.70–2.86 ，这表明在Col h相中，单个盘状分子堆叠在柱中。在室温下，Bis（BF 2）络合物1a–c（n = 8）在溶液中具有明显的黄红色发射。发光发射显示对结构部分有很强的依赖性结合，与λ最大= 538（1A）<641（图1b）<708纳米（1C）。据我们所知，这是柱状bis（BF
• Mesomorphism and Luminescence Properties of Platinum(II) Complexes with Tris(alkoxy)phenyl‐Functionalized Pyridyl Pyrazolate Chelates
  作者：Ching‐Ting Liao、Hsiu‐Hui Chen、Hsiu‐Fu Hsu、Anurach Poloek、Hsiu‐Hsuan Yeh、Yun Chi、Kang‐Wei Wang、Chin‐Hung Lai、Gene‐Hsiang Lee、Chun‐Wei Shih、Pi‐Tai Chou

  DOI：10.1002/chem.201000994

  日期：2011.1.10

  their associated photophysical behavior. In CH2Cl2, independent of the applied concentration in the range 10−6–10−3 M, all PtII complexes exhibit bright phosphorescence centered at around 520 nm, which is characteristic for monomeric PtII complexes. In stark contrast, the single‐crystal X‐ray structure determination of [Pt(C4pz)2] (1) shows the formation of a dimeric aggregate with a notable Pt⋅⋅⋅Pt contact

  一系列新的介晶铂（II）配合物1 - 4轴承吡啶基吡唑特螯合物，在本文报导。在这种方法中，已使用具有各种烷基链长的三（烷氧基）苯基将吡啶二唑基吡啶配体策略性地官能化。结果，它们归因于具有独特形态特性的一类发光金属成因剂，例如它们的分子间堆积排列及其相关的光物理行为。在CH 2氯2，独立的范围10所施加的浓度-6 -10 -3 中号，所有的Pt II配合物表现出明亮的磷光在520nm附近，这对于单体的Pt特征中心II络合物。与之形成鲜明对比，的单晶X-射线结构测定[PT（C4pz）2 ]（1）示出了具有3.258埃的显着Pt⋅⋅⋅Pt接触二聚体聚集体的形成。在加热时，所有的Pt II络合物1 - 4熔化而形成柱状上部结构，为此intracolumnar大约Pt⋅⋅⋅Pt距离相似。根据粉末XRD数据，在非常宽的温度范围（> 250°C）中观察到3.4–3.5Å。一旦铸造成整齐的薄膜在室温下，的发光1
• The synthesis and mesomorphism of di-, tetra- and hexa-catenar liquid crystals based on 2,2′-bipyridine
  作者：Kathryn E. Rowe、Duncan W. Bruce

  DOI：10.1039/a706400d

  日期：——

  2,2′-Bipyridines are known to coordinate to a wide variety of metal centres. In this paper, liquid-crystalline two-chained (dicatenar), four-chained (tetracatenar) and six-chained (hexacatenar) bipyridines are synthesised and their mesomorphism is described. For the tetracatenar bipyridines, a full homologous series, from tetramethoxy to tetratetradecyloxy, was synthesised, and the phase diagram showed a classic progression from nematic and smectic C phases at short chain length, through a cubic phase to a columnar phase.

  2,2'-联吡啶已知可与多种金属中心配位。本文合成了液晶态的二链（二联）、四链（四联）和六链（六联）联吡啶，并描述了它们的介晶性质。对于四联联吡啶，合成了一系列完整的同系物，从四甲氧基到四十四烷氧基，相图显示了从短链长度的向列相和近晶C相，经过立方相到柱状相的经典演化过程。
• Metallomesogens by ligand design
  作者：Richard W. Date、Eva Fernandez Iglesias、Kathryn E. Rowe、James M. Elliott、Duncan W. Bruce

  DOI：10.1039/b212610a

  日期：——

  In this Perspective, some of the basic principles of ligand design will be described as they apply to the synthesis of metal complexes with liquid crystal properties. Liquid crystal properties of metal complexes are a delicate function of both ligand and metal and examples will be chosen to illustrate this statement. In particular, the effect of the metal complex moiety on the mesomorphism of a series of imine and diimine liquid crystals is described.

  在本篇展望中，将介绍配体设计的一些基本原则，这些原则适用于合成具有液晶性质的金属配合物。金属配合物的液晶性质精细地依赖于配体和金属两者，并将选择实例来说明这一论点。特别是，描述了金属配合物部分对一系列亚胺和二亚胺液晶介晶性的影响。
• TANNIN INHIBITORS OF HIV
  申请人：UNIVERSITY OF IOWA RESEARCH FOUNDATION

  公开号：US20130252909A1

  公开（公告）日：2013-09-26

  The invention provides a method to prevent or treat HIV-infection with synthetic tannins, and pharmaceutical compositions comprising synthetic tannins.

  这项发明提供了一种利用合成单宁预防或治疗HIV感染的方法，以及包含合成单宁的药物组合物。