4-ethoxy-3-hydroxy-benzoic acid | 90536-50-8

• 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-ethoxy-3-hydroxy-benzoic acid
• 英文别名: 3-Hydroxy-4-aethoxy-benzoesaeure；4-Aethoxy-3-hydroxy-benzoesaeure；4-OEt-3-OHC6H3CO2H；4-Ethoxy-3-hydroxybenzoic acid
• CAS: 90536-50-8
• 化学式: C₉H₁₀O₄
• 分子量: 182.176
• InChiKey: JKWUXAUMKMGUMB-UHFFFAOYSA-N

物化性质

• 熔点：
  218-219 °C
• 沸点：
  351.7±27.0 °C(Predicted)
• 密度：
  1.292±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-ethoxy-3-hydroxy-benzoic acid 在 盐酸 、 sodium hydroxide 、 PPh₃-polystyrene 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 17.0h， 生成 3-[2-(2,4-Dichloro-phenyl)-ethoxy]-4-ethoxy-benzoic acid
  参考文献：
  名称：

  Structural Requirements for Factor Xa Inhibition by 3-Oxybenzamides with Neutral P1 Substituents:  Combining X-ray Crystallography, 3D-QSAR, and Tailored Scoring Functions

  摘要：

  The design, synthesis, and structure-activity relationship of 3-oxybenzamides as potent inhibitors of the coagulation protease factor Xa are described on the basis of X-ray structures, privileged structure motifs, and SAR information. A total of six X-ray structures of fXa/inhibitor complexes led us to identify the major protein-ligand interactions. The binding mode is characterized by a lipophilic dichlorophenyl substituent interacting with Tyr228 in the protease S1 pocket, while polar parts are accommodated in S4. This alignment in combination with docking allowed derivation of 3D-QSAR models and tailored scoring functions to rationalize biological affinity and provide guidelines for optimization. The resulting models showed good correlation coefficients and predictions of external test sets. Furthermore, they correspond to binding site topologies in terms of steric, electrostatic, and hydrophobic complementarity. Two approaches to derive tailored scoring functions combining binding site and ligand information led to predictive models with acceptable predictions of the external set. Good correlations to experimental affinities were obtained for both AFMoC (adaptation of fields for molecular comparison) and the novel TScore function. The SAR information from 3D-QSAR and tailored scoring functions agrees with all experimental data and provides guidelines and reasonable activity estimations for novel fXa inhibitors.

  DOI：

  10.1021/jm049187l
• 作为产物：
  描述：

  potassium phenolate 在 氢溴酸 、 铜 作用下， 生成 4-ethoxy-3-hydroxy-benzoic acid
  参考文献：
  名称：

  King, Journal of the Chemical Society, 1939, p. 1159

  摘要：

  DOI：

文献信息

• [EN] TARGETING SERPIN B9 IN CANCER<br/>[FR] CIBLAGE DE SERPINE B9 DANS LE CANCER
  申请人：BRIGHAM & WOMENS HOSPITAL INC

  公开号：WO2022006534A1

  公开（公告）日：2022-01-06

  Provided are compounds that are Sb9 inhibitors and analogs thereof and pharmaceutical compositions thereof that can be used in the treatment of diseases or disorders associated with Sb9 expression and/or activity. Thus, also provided are methods of treating diseases or disorders associated with Sb9 expression and/or activity.

  提供了抑制剂Sb9及其类似物以及可用于治疗与Sb9表达和/或活性相关的疾病或紊乱的药物组合物。因此，还提供了治疗与Sb9表达和/或活性相关的疾病或紊乱的方法。
• AMIDE DERIVATIVE
  申请人：Nakahira Hiroyuki

  公开号：US20100056497A1

  公开（公告）日：2010-03-04

  The present invention relates to a compound of the formula (I) being useful as a renin inhibitor, or a pharmaceutically acceptable salt thereof. wherein R 1a is a hydrogen atom, an optionally substituted C 1-6 alkyl, etc.; R 1b is an optionally substituted C 1-6 alkoxy, etc.; R 1c is a hydrogen atom, an optionally substituted C 1-6 alkoxy, etc.; R 2 is a hydrogen atom, an optionally substituted C 1-6 alkyl, etc.; R 3a , R 3b , R 3c and R 3d are independently the same or different, and each is a group of the formula: -A-B (in which A is a single bond, —(CH 2 ) s O—, —(CH 2 ) s N(R 4 )CO—, etc., B is a hydrogen atom, an optionally substituted C 1-6 alkyl, etc.), etc.; R 4 is a hydrogen atom, an optionally substituted C 1-6 alkyl, etc.; s is 0, etc.; and n is 1, etc.

  本发明涉及一种具有式(I)的化合物，其可用作肾素抑制剂，或其药学上可接受的盐。其中，R1a是氢原子，可选地取代的C1-6烷基等；R1b是可选地取代的C1-6烷氧基等；R1c是氢原子，可选地取代的C1-6烷氧基等；R2是氢原子，可选地取代的C1-6烷基等；R3a，R3b，R3c和R3d独立且相同或不同，每个是式：-A-B的基团（其中A是单键，-(CH2)sO-，-(CH2)sN(R4)CO-等，B是氢原子，可选地取代的C1-6烷基等）等；R4是氢原子，可选地取代的C1-6烷基等；s为0等；n为1等。
• METHOD FOR FORMING MULTIPLE LAYERED COATING FILM AND COATED OBJECT
  申请人：Kansai Paint Co., Ltd

  公开号：EP2695680A1

  公开（公告）日：2014-02-12

  The invention provides a multilayer coating film-forming method that allows formation of a multilayer coating film with excellent smoothness, sharpness and water resistance, and which avoids or minimizes pinhole popping. The multilayer coating film-forming method of the invention has the following construction. A multilayer coating film-forming method comprising the following steps (1) to (4): step (1): coating an article to be coated with an aqueous first pigmented coating composition (X), step (2): coating the article to be coated, with an aqueous second pigmented coating composition (Y), step (3): coating the article to be coated, with a clear coating composition (Z), and step (4): heating an uncured first pigmented coating film, uncured second pigmented coating film and uncured clear coating film to cure them, wherein the aqueous first pigmented coating composition (X) contains a blocked polyisocyanate compound with a specific blocked isocyanate group.

  本发明提供了一种多层涂膜成膜方法，该方法可形成光滑度、锐利度和耐水性极佳的多层涂膜，并可避免或尽量减少针孔爆裂。本发明的多层涂膜成膜方法具有以下结构。一种多层涂膜成膜方法，包括以下步骤（1）至（4）： 步骤（1）：用水性第一颜料涂层组合物（X）涂覆待涂覆的物品； 步骤（2）：用水性第二颜料涂层组合物（Y）涂覆待涂覆的物品； 步骤（3）：用水性第二颜料涂层组合物（Y）涂覆待涂覆的物品：步骤 (4)：加热未固化的第一颜料涂膜、未固化的第二颜料涂膜和未固化的透明涂膜，使其固化，其中水性第一颜料涂膜组合物 (X) 包含具有特定封端异氰酸酯基团的封端多异氰酸酯化合物。
• BLOCKED POLYISOCYANATE COMPOUND
  申请人：Kansai Paint Co., Ltd

  公开号：EP2695902A1

  公开（公告）日：2014-02-12

  It is an object of the invention to provide a block polyisocyanate compound with excellent storage stability. The block polyisocyanate compound of the invention has the following construction. A block polyisocyanate compound having at least one block isocyanate group selected from the group consisting of a block isocyanate group represented by formula (I), block isocyanate group represented by formula (II) and block isocyanate group represented by formula (III), and a hydrophilic group.

  本发明的目的是提供一种具有优异储存稳定性的嵌段多异氰酸酯化合物。本发明的嵌段多异氰酸酯化合物具有如下结构。具有至少一个异氰酸酯嵌段基团的嵌段多异氰酸酯化合物，该异氰酸酯嵌段基团选 自由式（I）代表的异氰酸酯嵌段基团、由式（II）代表的异氰酸酯嵌段基团、由式 （III）代表的异氰酸酯嵌段基团和亲水基团组成的组。
• MULTILAYER FILM-FORMING METHOD AND COATED ARTICLE
  申请人：KANSAI PAINT CO., LTD.

  公开号：EP2818252A1

  公开（公告）日：2014-12-31

  An object of the present disclosure is to provide a method of forming a multilayer coating film that forms a multilayer coating film with excellent smoothness, distinctness of image, adhesion and water resistance when a plurality of uncured coating films are cured at once, and especially when they are cured at once at low temperature. The method of the present disclosure is as follows. A method of forming a multilayer coating film comprising the following steps 1-1 to 1-4: step 1-1: a step of coating an article to be coated with a primer coating composition (X) and forming an uncured primer coating film on the article to be coated, step 1-2: a step of coating the article to be coated having the uncured primer coating film with an aqueous colored coating composition (Y1) for a base coat, to form an uncured base coat coating film thereover, step 1-3: a step of coating the article to be coated having the uncured primer coating film and uncured base coat coating film, with a clear coating composition (Z), and forming an uncured clear coating film thereover, and step 1-4: a step of curing the uncured primer coating film, the uncured base coat coating film and the uncured clear coating film by heating them.

  本公开的一个目的是提供一种形成多层涂膜的方法，当多层未固化的涂膜一次固化时，尤其是在低温下一次固化时，该方法可形成平滑度、图像清晰度、附着力和耐水性极佳的多层涂膜。本公开的方法如下。 一种形成多层涂膜的方法，包括以下步骤 1-1 至 1-4： 步骤 1-1：用底涂涂料组合物（X）涂覆待涂覆物品并在待涂覆物品上形成未固化底涂涂膜的步骤， 步骤 1-2：用水性有色涂料组合物（Y1）涂覆具有未固化底涂涂膜的待涂覆物品，以作为底涂，在其上形成未固化底涂涂膜的步骤， 步骤 1-3：在具有未固化底漆涂膜和未固化基漆涂膜的待涂物品上涂覆透明涂料组合物 (Z)，并在其上形成未固化透明涂膜的步骤，以及步骤 1-4：通过加热固化未固化底漆涂膜、未固化基漆涂膜和未固化透明涂膜的步骤。