tert-butyl 4-(5-hydroxypentyl)benzoate | 146943-44-4

• 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: tert-butyl 4-(5-hydroxypentyl)benzoate
• CAS: 146943-44-4
• 化学式: C₁₆H₂₄O₃
• 分子量: 264.365
• InChiKey: BHUOVCBBTTYSPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 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：

  tert-butyl 4-(5-hydroxypentyl)benzoate 在 草酰氯 、 potassium tert-butylate 、 二甲基亚砜 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl 4-(6-methoxy-5-hexenyl)benzoate
  参考文献：
  名称：

  A novel synthetic approach to pyrrolo[2,3-d]pyrimidine antifolates

  摘要：

  A novel and efficient synthetic method for the synthesis of pyrrolo[2,3-d]pyrimidine antifolates is described. The key reaction of this method is the photo-initiated free radical addition of bromomalononitrile or ethyl bromocyanoacetate to an enol ether to afford the backbone skeleton of the targeted antifolate molecule. The key intermediates 3 or 4 are smoothly converted to the pyrrolo[2,3-d]pyrimidine antifolates 1 or 2 in three steps and in high overall yield.

  DOI：

  10.1021/jo00059a016
• 作为产物：
  描述：

  ethyl 5-<4-(tert-butoxycarbonyl)phenyl>pentanoate 在 锂硼氢 作用下， 以 乙醚 为溶剂， 以100%的产率得到tert-butyl 4-(5-hydroxypentyl)benzoate
  参考文献：
  名称：

  A novel synthetic approach to pyrrolo[2,3-d]pyrimidine antifolates

  摘要：

  A novel and efficient synthetic method for the synthesis of pyrrolo[2,3-d]pyrimidine antifolates is described. The key reaction of this method is the photo-initiated free radical addition of bromomalononitrile or ethyl bromocyanoacetate to an enol ether to afford the backbone skeleton of the targeted antifolate molecule. The key intermediates 3 or 4 are smoothly converted to the pyrrolo[2,3-d]pyrimidine antifolates 1 or 2 in three steps and in high overall yield.

  DOI：

  10.1021/jo00059a016

文献信息

• Condensed pyrimidine derivatives antitumor agents
  申请人：Eisai Co., Ltd.

  公开号：EP0530579A1

  公开（公告）日：1993-03-10

  A novel pyrimidine derivative having an excellent antitumor activity, which is represented by the following general formula (I) or a pharmacologically acceptable salt thereof:    wherein R¹ represents a hydroxyl or amino group; R² represents a phenylene, pyridinediyl, thiendiyl, furandiyl or thiazoldiyl group, -CO₂R⁵ and -CO₂R⁶ may be the same or different from each other and each represents a carboxyl group or a carboxylic acid ester, the part 〉X-Y-Z- represents 〉N-CH₂-CH₂-, 〉N-CH=CH- or 〉CH-CH₂-CH₂-, A represents an oxygen atom, a group represented by the formula: (wherein R³ and R⁴ may be the same or different from each other and each represents a hydrogen or halogen atom or a hydrocarbon group which may be substituted, or alternatively R³ and R⁴ may be united to form an alkylidene group which may be substituted) or a group represented by the formula: (wherein R⁷⁰ represents a hydrogen atom or a hydrocarbon group), and n is an integer of 1 to 3, provided that the compound in which R¹ represents oxygen, and hydrogen is attached to nitrogen at 3-position is included in the above shown definition, a process for preparation the same, and an antitumor drug containing the same.

  一种具有优异抗肿瘤活性的新型嘧啶衍生物，由以下通式（I）或其药理上可接受的盐表示： 其中 R¹ 代表羟基或氨基；R²代表苯基、吡啶二基、噻吩二基、呋喃二基或噻唑二基，-CO₂R⁵和-CO₂R⁶可以相同或不同，且各自代表羧基或羧酸酯、X-Y-Z-代表〉N-CH₂-CH₂-、〉N-CH=CH-或〉CH-CH₂-CH₂-，A代表氧原子、由式： (其中 R³ 和 R⁴ 可以相同或不同，各自代表氢原子、卤素原子或可被取代的烃基，或者 R³ 和 R⁴ 可以结合形成可被取代的亚烷基）或由式表示的基团： (其中，R⁷⁰ 代表氢原子或烃基，且 n 为 1 至 3 的整数）的化合物、其制备方法以及含有该化合物的抗肿瘤药物均包括在上述定义中。
• Macrocyclic compound and use thereof
  申请人：SCOHIA PHARMA, INC.

  公开号：US11518763B2

  公开（公告）日：2022-12-06

  A compound represented by the following formula (I): wherein each symbol in the formula is as described herein or a salt thereof has an NRF2 activating activity, and is expected to be useful as a preventive or therapeutic agent for diseases associated with oxidative stress, in particular, hepatic disease (for example, non-alcoholic steatohepatitis (NASH)), cardiovascular disease (for example, heart failure or pulmonary arterial hypertension), lung disease (for example, chronic obstructive pulmonary disease (COPD)), kidney disease (for example, chronic kidney disease (CKD) or acute kidney injury (AKI)), central nervous system disease (for example, Parkinson's disease), mitochondrial disease (for example, Friedreich motor ataxia, mitochondrial myopathy), inflammatory disease (for example, multiple sclerosis (MS), inflammatory bowel disease (IBD)), sickle cell disease, cancer, or the like.

  由下式(I)代表的化合物：其中式中的每个符号如本文所述或其盐具有 NRF2 激活活性，有望用作与氧化应激相关疾病的预防或治疗剂，特别是肝脏疾病（例如非酒精性脂肪性肝炎 (NASH)）、心血管疾病（例如心力衰竭或肺动脉高压）、肺部疾病（例如慢性阻塞性肺病 (COPD)）、肾脏疾病（例如慢性肾脏病 (CKD) 或急性肾损伤 (AKI)）、中枢神经疾病（例如慢性肾脏病 (CKD) 或急性肾损伤 (AKI)）的预防或治疗剂、慢性阻塞性肺病 (COPD)）、肾病（如慢性肾病 (CKD) 或急性肾损伤 (AKI)）、中枢神经系统疾病（如帕金森病）、线粒体疾病（如弗里德里希运动性共济失调、线粒体肌病）、炎症性疾病（如多发性硬化症 (MS)、炎症性肠病 (IBD)）、镰状细胞病、癌症等。
• WO2020116660A5
  申请人：——

  公开号：WO2020116660A5

  公开（公告）日：2022-11-30
• MACROCYCLIC COMPOUND AND USE THEREOF
  申请人：Scohia Pharma, Inc.

  公开号：EP3890738A1

  公开（公告）日：2021-10-13
• US5554615A
  申请人：——

  公开号：US5554615A

  公开（公告）日：1996-09-10