4-(heptyloxy)-3-methoxybenzoic acid | 79294-57-8

• 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-(heptyloxy)-3-methoxybenzoic acid
• 英文别名: 4-n-heptyloxy-3-methoxybenzoic acid；4-heptyloxy-3-methoxy-benzoic acid；4-Heptyloxy-3-methoxy-benzoesaeure；4-Heptoxy-3-methoxybenzoic acid
• CAS: 79294-57-8
• 化学式: C₁₅H₂₂O₄
• mdl: MFCD12561347
• 分子量: 266.337
• InChiKey: UEVVWVXGDYTQKF-UHFFFAOYSA-N

物化性质

• 沸点：
  385.9±22.0 °C(Predicted)
• 密度：
  1.069±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  19
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.533
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(heptyloxy)-3-methoxybenzoic acid 在 氯化亚砜 作用下， 反应 3.0h， 生成 4-n-heptyloxy-3-methoxybenzoil chloride
  参考文献：
  名称：

  Kasuga, Kazuyuki; Hatakeyama, Hyoe; Hatakeyama, Tatsuko, Molecular Crystals and Liquid Crystals (1969-1991), 1987, vol. 147, p. 1 - 14

  摘要：

  DOI：
• 作为产物：
  描述：

  香草酸甲酯 在 lithium hydroxide 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 生成 4-(heptyloxy)-3-methoxybenzoic acid
  参考文献：
  名称：

  Amphipathic benzoic acid derivatives: Synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC

  摘要：

  The first committed step in lipid A biosynthesis is catalyzed by uridine diphosphate-(3-O-(R-3-hydroxymyristoyl))--Nacetylglucosamine deacetylase (LpxC), a zinc-dependent deacetylase, and inhibitors of LpxC may be useful in the development of antibacterial agents targeting a broad spectrum of Gram-negative bacteria. Here, we report the design of amphipathic benzoic acid derivatives that bind in the hydrophobic tunnel in the active site of LpxC. The hydrophobic tunnel accounts for the specificity of LpxC toward substrates and substrate andlogues bearing a 3-O-myristoyl substituent. Simple benzoic acid derivatives bearing an aliphatic 'tail' bind in the hydrophobic tunnel with micromolar affinity despite the lack of a glucosamine ring like that of the substrate. However, although these benzoic acid derivatives each contain a negatively charged carboxylate 'warhead' intended to coordinate to the active site zinc ion, the 2.25 angstrom resolution X-ray crystal structure of LpxC complexed with 3-(heptyloxy)benzoate reveals 'backward' binding in the hydrophobic tunnel, such that the benzoate moiety does not coordinate to zinc. Instead, it binds at the outer end of the hydrophobic tunnel. Interestingly, these ligands bind with affinities comparable to those measured for more complicated substrate analogue inhibitors containing glucosamine ring analogues and hydroxamate 'warheads' that coordinate to the active site zinc ion. We conclude that the intermolecular interactions in the hydrophobic tunnel dominate enzyme affinity in this series of benzoic acid derivatives. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2007.01.044

文献信息

• Compound, cured product, polymer, photo-alignment film, optically anisotropic body and liquid crystal display element
  申请人：DIC Corporation

  公开号：US10738242B2

  公开（公告）日：2020-08-11

  A compound and a polymer which can each form a photo-alignment film having excellent ability of controlling alignment, a photo-alignment film obtained using the polymer and an optically anisotropic body and a liquid crystal display element each having the photo-alignment film are provided. A compound represented by the general formula (1). In the formula, P represents a polymerizable group, Z and Z1 represent divalent linking groups, A and A1 represent divalent cyclic groups, and X1 to X5 each independently represent a hydrogen atom, a fluorine atom, a chlorine atom, a hydroxy group, a nitro group, a cyano group or an alkyl group having 1 to 40 carbon atoms which may have a substituent, provided that X1, X2, X4 and X5 are not simultaneously hydrogen atoms.

  本发明提供了一种化合物和一种聚合物，它们各自都能形成具有出色对准控制能力的光对准膜，以及使用该聚合物和光学各向异性体获得的光对准膜和具有该光对准膜的液晶显示元件。由通式（1）表示的化合物。式中，P代表可聚合基团，Z和Z1代表二价连接基团，A和A1代表二价环状基团，X1至X5各自独立地代表氢原子、氟原子、氯原子、羟基、硝基、氰基或具有1至40个碳原子且可具有取代基的烷基，条件是X1、X2、X4和X5不同时为氢原子。
• Reactions of Vanillin and Its Derived Compounds. XXIV.¹ Some Ethers of Vanillin and Vanillic Acid²
  作者：Irwin A. Pearl

  DOI：10.1021/ja01608a066

  日期：1955.2.1
• KASUGA, K.;HATAKEYAMA, H., CELLUL. CHEM. AND TECHNOL., 1984, 18, N 5, 469-477
  作者：KASUGA, K.、HATAKEYAMA, H.

  DOI：——

  日期：——
• LIQUID CRYSTAL ALIGNMENT LAYER
  申请人：DIC CORPORATION

  公开号：US20170088777A1

  公开（公告）日：2017-03-30

  An object of the present invention is to provide a photoalignment layer with a more reliable absorption anisotropy parameter as a photoalignment layer that allows for reduced AC image-sticking. Specifically, provided is a photoalignment layer, obtained by exposure to polarized UV radiation, that has a maximum ΔA (=A1−A2, where A1 is the absorbance in a direction parallel to a vibration direction of the polarized UV radiation, and A2 is the absorbance in a direction parallel to the vibration direction of the polarized UV radiation) of 0.35 or more per micrometer of layer thickness in a range of 230 to 380 nm.
• US9708535B2
  申请人：——

  公开号：US9708535B2

  公开（公告）日：2017-07-18