2-氯-4-羟基苯甲酸乙酯 | 56069-35-3

• 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: 2-氯-4-羟基苯甲酸乙酯
• 英文名称: ethyl 2-chloro-4-hydroxybenzoate
• CAS: 56069-35-3
• 化学式: C₉H₉ClO₃
• 分子量: 200.622
• InChiKey: SXPALFRWFJQPFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 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：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-氯-4-羟基苯甲酸乙酯 在 偶氮二甲酸二异丙酯 、 二异丁基氢化铝 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 32.0h， 生成 ethyl 2-(4-((2-chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)benzyl)oxy)phenyl)acetate
  参考文献：
  名称：

  Design and Structural Optimization of Dual FXR/PPARδ Activators

  摘要：

  Nonalcoholic steatohepatitis (NASH) is considered as severe hepatic manifestation of the metabolic syndrome and has alarming global prevalence. The ligand-activated transcription factors farnesoid X receptor (FXR) and peroxisome proliferator-activated receptor (PPAR) delta have been validated as molecular targets to counter NASH. To achieve robust therapeutic efficacy in this multifactorial pathology, combined peripheral PPAR delta-mediated activity and hepatic effects of FXR activation appear as a promising multitarget approach. We have designed a minimal dual FXR/PPAR delta activator scaffold by rational fusion of pharmacophores derived from selective agonists. Our dual agonist lead compound exhibited weak agonism on FXR and PPAR delta and was structurally refined to a potent and balanced FXR/PPAR delta activator in a computer-aided fashion. The resulting dual FXR/PPAR delta modulator comprises high selectivity over related nuclear receptors and activates the two target transcription factors in native cellular settings.

  DOI：

  10.1021/acs.jmedchem.0c00618
• 作为产物：
  描述：

  乙醇 、 2-氯-4-羟基苯甲腈 在 硫酸 作用下， 反应 120.0h， 以38%的产率得到2-氯-4-羟基苯甲酸乙酯
  参考文献：
  名称：

  [EN] VASOPRESSIN V1A ANTAGONISTS
  [FR] ANTAGONISTES DE RÉCEPTEUR V1A LA VASOPRESSINE V1A

  摘要：

  公开号：

  WO2006021213A3

文献信息

• NOVEL OLEFIN DERIVATIVE
  申请人：Matsumura Akira

  公开号：US20150246938A1

  公开（公告）日：2015-09-03

  The object of the present invention is to provide novel compounds having ACC2 inhibiting activity. In addition, the object of the present invention is to provide a pharmaceutical composition comprising the compound. A compound of formula (I′): wherein R 1 is substituted or unsubstituted aryl etc., R 2 is each independently hydrogen, substituted or unsubstituted alkyl etc., R 3 is each independently hydrogen, substituted or unsubstituted alkyl etc., n is an integer from 0 to 3, R 12 is hydrogen, substituted or unsubstituted alkyl etc., Ring A is aromatic carbocycle or aromatic heterocycle, R 9 is substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl etc., m is an integer from 0 to 4, R 4 and R 5 is each independently hydrogen, substituted or unsubstituted alkyl etc., R 6 is substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl etc., R 13 is hydrogen, substituted or unsubstituted alkyl etc., X 5 is bond etc., R 7 is hydrogen or substituted or unsubstituted alkyl, R 8 is substituted or unsubstituted alkylcarbonyl, substituted or unsubstituted alkenylcarbonyl etc.

  本发明的目的是提供具有ACC2抑制活性的新型化合物。此外，本发明的目的是提供包含该化合物的药物组合物。 公式(I′)的化合物： 其中R1是取代或未取代的芳基等， R2各自独立为氢，取代或未取代的烷基等， R3各自独立为氢，取代或未取代的烷基等， n是0到3的整数， R12是氢，取代或未取代的烷基等， 环A是芳香碳环或芳香杂环， R9是取代或未取代的烷基，取代或未取代的烯基等， m是0到4的整数， R4和R5各自独立为氢，取代或未取代的烷基等， R6是取代或未取代的烷基，取代或未取代的烯基等， R13是氢，取代或未取代的烷基等， X5是键等， R7是氢或取代或未取代的烷基， R8是取代或未取代的烷基碳酰，取代或未取代的烯基碳酰等。
• [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。
• Structure-activity studies of 5-[[4-(4,5-dihydro-2-oxazolyl)phenoxy]alkyl]-3-methylisoxazoles: inhibitors of picornavirus uncoating
  作者：Guy D. Diana、Richard C. Oglesby、Vahan Akullian、Philip M. Carabateas、David Cutcliffe、John P. Mallamo、Michael J. Otto、Mark A. McKinlay、Edward G. Maliski、Stephen J. Michalec

  DOI：10.1021/jm00385a021

  日期：1987.2

  A series of substituted phenyl analogues of 5-[[4-(4,5-dihydro-2-oxazolyl) phenoxy]alkyl]-3-methylisoxazoles has been synthesized and evaluated in vitro against several human rhinovirus (HRV) serotypes. Substituents in the 2-position greatly enhanced activity when compared to the unsubstituted compound. Many of these compounds exhibited mean MICs (MIC) against five serotypes as low as 0.40 microM.

  已经合成了一系列5-[[[4-（4,5-二氢-2-恶唑基）苯氧基]烷基] -3-甲基异恶唑的取代苯基类似物，并在体外针对几种人鼻病毒（HRV）血清型进行了评估。与未取代的化合物相比，位于2位的取代基大大提高了活性。这些化合物中的许多都表现出针对低至0.40 microM的五种血清型的平均MIC（MIC）。平均MIC与MIC80（抑制80％所测试血清型的浓度）相关性很好（r = 0.83）。定量结构-活性关系研究表明，MIC与亲脂性（log P）以及诱导效应（sigma m）和体积因子（MW）密切相关。
• Vasopressin V1a Antagonists
  申请人：Batt Andrzej Roman

  公开号：US20090029965A1

  公开（公告）日：2009-01-29

  The present invention concerns compounds inter alia according to general formula 1 a . Compounds according to the invention are vasopressin V 1a receptor antagonists. Pharmaceutical compositions of the compounds are useful as treatment of dysmenorrhoea.

  本发明涉及一些化合物，其中包括一般式1a所示的化合物。根据本发明的化合物是抗利尿激素V1a受体拮抗剂。该化合物的制药组合物可用于治疗痛经。
• LIQUID CRYSTAL ALIGNMENT FILM COMPOSITION, LIQUID CRYSTAL DEVICE AND DISPLAY APPARATUS
  申请人：HARADA Shigeyuki

  公开号：US20080231785A1

  公开（公告）日：2008-09-25

  To provide a liquid crystal alignment film composition including at least one type of triphenylene compound (I) represented by the following general formula (1): wherein L represents —O— or —S—, R 1 , R 2 , R 3 , R 4 and R 5 may be identical or different and represent a hydrocarbon group having four or more carbon atoms, R 6 represents a divalent hydrocarbon group having four or more carbon atoms, R 7 represents —SiR 8 R 9 R 10 or —P(═O)(OH) 2 , and R 8 , R 9 and R 10 may be identical or different and represent —Cl, —OH, —OCH 3 or —OC 2 H 5 ).

  提供一种液晶取向膜组合物，其中至少包括一种由以下通式（1）表示的三苯基化合物（I）：其中L代表—O—或—S—，R1、R2、R3、R4和R5可以相同也可以不同，代表具有四个或更多碳原子的碳氢基团，R6代表具有四个或更多碳原子的二价碳氢基团，R7代表—SiR8R9R10或—P（═O）（OH）2，R8、R9和R10可以相同也可以不同，代表—Cl、—OH、—OCH3或—OC2H5。