4-(2-吡咯烷-1-基乙氧基)苯甲酸 | 69731-93-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2-吡咯烷-1-基乙氧基)苯甲酸
• 英文名称: 4-(2-pyrrolidin-1-yl-ethoxy)-benzoic acid
• 英文别名: 4-<2-(1-pyrrolidinyl)ethoxy>benzoic acid；4-[2-(pyrrolidin-1-yl)ethoxy]benzoic acid；4-(2-pyrrolidinoethoxy)benzoic acid；4-[2-(1-pyrrolidinyl)ethoxy]benzoic acid；4-[2-(Pyrrolidinyl)ethyloxy]benzoic acid；4-(2-Pyrrolidin-1-ium-1-ylethoxy)benzoate
• CAS: 69731-93-7
• 化学式: C₁₃H₁₇NO₃
• mdl: MFCD08146598
• 分子量: 235.283
• InChiKey: WXHIHVWVXVVGAX-UHFFFAOYSA-N

物化性质

• 沸点：
  399.8±22.0 °C(Predicted)
• 密度：
  1.186±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-(2-吡咯烷-1-基乙氧基)苯甲酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 2.0h， 生成 4-[2-(1-pyrrolidinyl)ethoxy]benzoyl chloride
  参考文献：
  名称：

  Diamino Benzo[b]thiophene Derivatives as a Novel Class of Active Site Directed Thrombin Inhibitors. 5. Potency, Efficacy, and Pharmacokinetic Properties of Modified C-3 Side Chain Derivatives

  摘要：

  A systematic investigation of the structure-activity relationships of the C-3 side chain of the screening hit la led to the identification of the potent thrombin inhibitors 23c, 28c, and 31c. Their activities (1240, 903, and 1271 x 10(6) L/mol, respectively) represent 2200- and 2900-fold increases in potency over the starting lead la. This activity enhancement was accomplished with an increase of thrombin selectivity. The in vitro anticoagulant profiles of derivatives 28c and 31c were determined, and they compare favorably with the clinical agent H-R-1-[4aS,-8aS]perhydroisoquinolyl-prolyl-arginyl aldehyde (D-Piq-Pro-Arg-H; 32). The more potent members of this series have been studied in an arterial/venous shunt (AV shunt) model of thrombosis and were found to be efficacious in reducing clot formation. However, their efficacy is currently limited by their rapid and extensive distribution following administration.

  DOI：

  10.1021/jm9903388
• 作为产物：
  描述：

  methyl 4-<2-(1-pyrrolidinyl)ethoxy>benzoate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 48.0h， 生成 4-(2-吡咯烷-1-基乙氧基)苯甲酸
  参考文献：
  名称：

  抗雌激素。2.在一系列3-芳基-2-芳基苯并[b]噻吩衍生物中生成[6-羟基-2-（4-羟基苯基）苯并[b]噻吩-3-基] [4- [ 2-（1-哌啶基）乙氧基]-苯基]甲酮盐酸盐（LY156758），一种非常有效的雌激素拮抗剂，仅具有最小的内在雌激素性。

  摘要：

  为了制备非甾体类抗雌激素，其显示出比目前可用的更高的拮抗作用和更低的内在雌激素性，合成了一系列3-芳基-2-芳基苯并[b]噻吩衍生物。这些化合物的制备方法是：将适当的O-保护的2-芳基苯并[b]噻吩核与带有碱性侧链的苯甲酰氯进行Friedel-Crafts芳基化反应，然后去除保护基，以提供既包含羟基又包含碱性侧基的所需化合物。链功能。发现一种特别有用的裂解芳基甲氧基醚而不除去分子中其他地方的（二烷基氨基）乙氧基侧链官能度的方法是AlCl 3 / EtSH。测试了苯并噻吩衍生物抑制雌二醇对未成熟大鼠子宫的生长刺激作用的能力。看来侧链胺部分的微小变化对化合物拮抗雌二醇的能力有深远的影响。发现具有包含环（吡咯烷，哌啶和六亚甲基胺）部分的碱性侧链的类似物具有比其非环状对应物更少的固有雌激素性并且更完全地拮抗雌二醇的作用。该系列中最有效的抗雌激素化合物，化合物44，[6-羟基-2-（4-羟基苯基）苯并[b]噻吩-3-基]-[4-

  DOI：

  10.1021/jm00374a021

文献信息

• [EN] 4-(3-AMINO-6-FLUORO-1H-INDAZOL-5-YL)-1,2,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DIC ARBONITRILE COMPOUNDS FOR TREATING HYPERPROLIFERATIVE DISORDERS<br/>[FR] COMPOSÉS DE 4-(3-AMINO-6-FLUORO-1H-INDAZOL-5-YL)-1,2,6-TRIMÉTHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBONITRILE POUR LE TRAITEMENT DE TROUBLES HYPERPROLIFÉRATIFS
  申请人：BAYER PHARMA AG

  公开号：WO2019185525A1

  公开（公告）日：2019-10-03

  The present invention covers 4-(3-amino-6-fluoro-1H-indazol-5-yl)-1,2,6-trimethyl-1,4- dihydropyridine-3,5-dicarbonitrile compounds of general formula (I) : in which R1, R2 and R3 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases.

  本发明涵盖了通式(I)的4-(3-氨基-6-氟-1H-吲唑-5-基)-1,2,6-三甲基-1,4-二氢吡啶-3,5-二腈化合物：其中R1、R2和R3如本文所述定义，所述化合物的制备方法，用于制备所述化合物的中间化合物，药物组合物以及包含所述化合物的组合物，以及所述化合物用于制造用于治疗和/或预防疾病的药物组合物的用途。
• Antithrombotic agents
  申请人：Eli Lilly and Company

  公开号：US06541499B1

  公开（公告）日：2003-04-01

  The invention relates to novel compounds of formula (I), and their pharmaceutically acceptable salts, as defined herein, processes and intermediates for their preparation, pharmaceutical formulations comprising the novel compounds of formula (I), and the use of the compounds of formula (I) as thrombin inhibitors.

  这项发明涉及公式(I)的新化合物及其在此定义的药用可接受盐，用于其制备的过程和中间体，包括公式(I)的新化合物的制药配方，以及将公式(I)的化合物用作凝血酶抑制剂。
• Benzimidazole compounds and their use as estrogen agonists/antagonists
  申请人：——

  公开号：US20040002524A1

  公开（公告）日：2004-01-01

  This invention relates to compounds, in particular benzimidazoles, that are useful as estrogen agonists and/or antagonists and pharmaceutical uses thereof. The present invention also relates to benzimidazoles that are selective for the ER&bgr; receptor and pharmaceutical uses thereof.

  本发明涉及一种化合物，特别是苯并咪唑，其作为雌激素激动剂和/或拮抗剂具有用途，并且具有药用用途。本发明还涉及对ER&bgr;受体具有选择性的苯并咪唑及其药用用途。
• Fibrinogen receptor antagonists
  申请人：Merck & Co., Inc.

  公开号：US05648368A1

  公开（公告）日：1997-07-15

  Novel fibrinogen receptor antagonists of the formula: X--Y--Z--Aryl--A--B are provided in which the claimed compounds exhibit fibrinogen receptor antagonist activity, inhibit platelet aggregation and are therefore useful in modulating thrombus formation.

  提供了一种新型的纤维蛋白原受体拮抗剂，其化学式为：X--Y--Z--芳基--A--B，所述的化合物具有纤维蛋白原受体拮抗活性，能够抑制血小板聚集，因此在调节血栓形成方面具有用途。
• Pyruvamide Compounds as Inhibitors of Dust Mite Group 1 Peptidase Allergen and Their Use
  申请人：Robinson Clive

  公开号：US20120322722A1

  公开（公告）日：2012-12-20

  The present invention pertains generally to the field of therapeutic compounds and more specifically to certain pyruvamide compounds of the formula (X) (for convenience, collectively referred to herein as “PVA compounds”), which, inter alia, inhibit a dust mite Group 1 peptidase allergen (e.g., Der p 1, Der f 1, Eur m 1). The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit a dust mite Group 1 peptidase allergen, and in the treatment of diseases and disorders that are mediated by a dust mite Group 1 peptidase allergen; that are ameliorated by the inhibition of a dust mite Group 1 peptidase allergen; asthma; rhinitis; allergic conjunctivitis; atopic dermatitis; an allergic condition which is triggered by dust mites; an allergic condition which is triggered by a dust mite Group 1 peptidase allergen; and canine atopy.

  本发明一般涉及治疗化合物领域，更具体地涉及某些丙酮酰胺化合物的公式（X）（为方便起见，以下统称为“PVA化合物”），该化合物在某些情况下抑制尘螨1组蛋白酶过敏原（例如Der p 1、Der f 1、Eur m 1）。本发明还涉及包含这种化合物的药物组合物，以及在体外和体内使用这种化合物和组合物来抑制尘螨1组蛋白酶过敏原，并用于治疗由尘螨1组蛋白酶过敏原介导的疾病和疾病，通过抑制尘螨1组蛋白酶过敏原而得到缓解的疾病和疾病；哮喘；鼻炎；过敏性结膜炎；特应性皮炎；由尘螨引发的过敏症状；由尘螨1组蛋白酶过敏原引发的过敏症状；以及犬类特应性。