3-甲基丁基氯甲酸酯 | 628-50-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 3-甲基丁基氯甲酸酯
• 英文名称: carbonochloridic acid 3-methyl-butyl ester
• 英文别名: 3-methylbutyl chloroformate；iso-pentyl chloroformate；Isopentyl chloroformate；isoamyl chloroformate；1-chlorocarbonyloxy-3-methyl-butane；chlorocarbonic acid isopentyl ester；3-methylbutyl carbonochloridate
• CAS: 628-50-2
• 化学式: C₆H₁₁ClO₂
• mdl: MFCD07776970
• 分子量: 150.605
• InChiKey: KCCKTIKZOIPZTG-UHFFFAOYSA-N

物化性质

• 沸点：
  207.14°C (rough estimate)
• 密度：
  1.0288
• 溶解度：
  可溶于氯仿、乙酸乙酯（少量）

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 储存条件：
  2-8°C

反应信息

• 作为反应物：
  描述：

  3-甲基丁基氯甲酸酯 在 盐酸羟胺 、 potassium carbonate 作用下， 生成 benzoyloxy-carbamic acid isopentyl ester
  参考文献：
  名称：

  Jones; Oesper, Journal of the American Chemical Society, 1914, vol. 36, p. 2222

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 五氯化磷 作用下， 生成 3-甲基丁基氯甲酸酯
  参考文献：
  名称：

  Roese, Justus Liebigs Annalen der Chemie, 1880, vol. 205, p. 250

  摘要：

  DOI：

文献信息

• Emerging Role of Pharmacoeconomics in the Research and Development Decision-Making Process
  作者：Joseph A. Dimasi、Erol Caglarcan、Maria Wood-Armany

  DOI：10.2165/00019053-200119070-00004

  日期：——

  Objectives: This study examines the organisational structure of pharmacoeconomics departments in major pharmaceutical and biotechnology companies, the impediments to optimal use of pharmacoeconomic evaluations by companies and the integration of pharmacoeconomic analysis with research and development decision making. Data and Methods: The heads of the pharmacoeconomics departments of 40 companies were surveyed on the structure of pharmacoeconomics departments in their companies, the roles that pharmacoeconomic analyses are playing in the new drug development decision-making process, and the initiation of pharmacoeconomic studies during the development process for a random sample of their companies’ investigational new drugs. Results: 45 department heads from 31 parent companies responded to the survey. The pharmacoeconomics function in pharmaceutical and biotechnology companies is relatively new and growing rapidly. Most pharmacoeconomics department heads preferred a different reporting structure than what they currently have and indicated that the strategic role that pharmacoeconomics can play is not well understood within the organisation. Pharmacoeconomic analyses have been increasingly initiated early in clinical development and have been a factor in clinical trial design and in key decisions made during the development process. Conclusions: Given the continued emphasis on containing healthcare costs worldwide, demand will increase for evidence that drugs provide good value for the money spent on them. Companies will likely respond not only with more economic evaluations for purchasers, but also with greater use of pharmacoeconomics early in the development process to aid in rationalising key research and development decisions, and in guiding final pricing decisions and reimbursement planning, thereby improving resource allocations.

  目的：本研究考察了大型制药和生物技术公司药物经济学部门的组织结构，公司对药物经济评估最优使用的障碍以及药物经济学分析与研发决策的整合情况。数据和方法：对40家公司的药物经济学部门负责人进行了调查，内容涉及他们公司药物经济学部门的结构，药物经济学分析在新药研发决策过程中的作用，以及在公司研发的新药中随机抽样进行药物经济学研究的启动情况。结果：31家母公司的45名药物经济学部门负责人对问卷进行了回应。制药和生物技术公司的药物经济学职能相对较新且正在迅速发展。大多数药物经济学部门负责人倾向于与他们目前不同的报告结构，并表明药物经济学在组织内部可以发挥的战略作用未被充分理解。药物经济学分析越来越多地在临床开发的早期阶段启动，并在临床试验设计和开发过程中的关键决策中起到了作用。结论：鉴于全球范围内对控制医疗成本的持续强调，对药物提供良好价值证据的需求将会增加。公司不仅会针对采购商进行更多的经济评估，还可能会在开发过程的早期更广泛地使用药物经济学来协助制定关键的研发决策，并指导最终的定价决策和报销计划，从而优化资源分配。
• PREPARATION OF MICAFUNGIN INTERMEDIATES
  申请人：Barth Roland

  公开号：US20140329989A1

  公开（公告）日：2014-11-06

  The present invention relates to the preparation of compounds, in particular to the preparation of compounds of formula (I), which may be used with a compound of formula (VI), or a salt thereof as intermediates for the preparation of antifungal agents, preferably micafungin (MICA) or a salt thereof.

  本发明涉及化合物的制备，特别是涉及制备式(I)的化合物，该化合物可与式(VI)的化合物或其盐一起用作制备抗真菌剂，优选是米卡宁（MICA）或其盐的中间体。
• PYRROLIDINE DERIVATIVES AS PPAR AGONISTS
  申请人：GUANGDONG RAYNOVENT BIOTECH CO., LTD.

  公开号：US20190225597A1

  公开（公告）日：2019-07-25

  The present invention discloses a class of pyrrolidine derivatives as PPAR agonist, and their use for the treatment of some diseases of PPAR receptor-associated pathways (such as nonalcoholic steatohepatitis and concurrent fibrosis, insulin resistance, primary biliary cholgangitis, dyslipidenmia, hyperlipidemia, hypercholesterolemia, atherosclerosis, hypertriglyceridemia, cardiovascular disease, obesity or the like). In particular, the present invention discloses a compound represented by Formula (I) or a pharmaceutically acceptable salt thereof.

  本发明公开了一类吡咯烷衍生物作为PPAR激动剂，并其用于治疗PPAR受体相关途径的一些疾病（如非酒精性脂肪肝和伴发纤维化、胰岛素抵抗、原发性胆管炎、血脂异常、高脂血症、高胆固醇血症、动脉粥样硬化、高甘油三酯血症、心血管疾病、肥胖或类似疾病）。具体而言，本发明公开了由式（I）表示的化合物或其药学上可接受的盐。
• Discovery and structure–activity relationship studies of indole derivatives as liver X receptor (LXR) agonists
  作者：Farid Bakir、Sunil Kher、Madhavi Pannala、Norma Wilson、Trang Nguyen、Ila Sircar、Kei Takedomi、Chiaki Fukushima、James Zapf、Kui Xu、Shao-Hui Zhang、Juping Liu、Lisa Morera、Lisa Schneider、Naoki Sakurai、Rick Jack、Jie-Fei Cheng

  DOI：10.1016/j.bmcl.2007.03.076

  日期：2007.6

  A structurally novel liver X receptor (LXR) agonist (1) was identified from internal compound collection utilizing the combination of structure-based virtual screening and high-throughput gene profiling. Compound 1 increased ABCA1 gene expression by eightfold and SREBP1c by threefold in differentiated THP-1 macrophage cell lines. Confirmation of its agonistic activity against LXR was obtained in the

  利用基于结构的虚拟筛选和高通量基因分析相结合的方法，从内部化合物收集中鉴定出一种结构新颖的肝X受体（LXR）激动剂（1）。在分化的THP-1巨噬细胞系中，化合物1使ABCA1基因表达增加了8倍，而SREBP1c增加了3倍。在辅助因子募集和报告基因反式激活测定中获得了其对LXR的激动活性的证实。描述了对化合物1的构效关系研究。
• On the Synthesis of Nitrilium Salts from Nitriles and Chloroformates
  作者：Prativa Bade Shrestha-Dawadi、Johannes C. Jochims

  DOI：10.1055/s-1993-25876

  日期：——

  Nitriles react with methyl or ethyl chloroformate (2a,b) and antimony(V) chloride to give high yields of N-methyl-, or N-ethylnitrilium hexachloroantimonates 3,4. With butyl chloroformate (2c) N-(1-methylpropyl)nitrilium salts 6 are obtained. These products arise from a 2-butyl cation, which is formed prior to alkylation of the nitrile. Isobutyl chloroformate (2d), (2-tert-butylcyclohexyl) chloroformate (2e), menthyl chloroformate (2f), 2,2-dimethylpropyl chloroformate (2g), and 3-methylbutyl chloroformate (2h) react with nitriles to give N-tert-alkylnitrilium salts, 11,13,15,19, which were characterized by hydrolysis to amides. With phenyl chloroformate (2i) benzonitriles react in a 1 :2 ratio to furnish 2-phenoxy-1,3,5-oxadiazinium salts 21.

  腈类化合物与甲基或乙基氯甲酸酯（2a,b）以及五氯化锑反应，能够高产率地生成N-甲基或N-乙基的腈镨六氯锑酸盐3和4。在与丁基氯甲酸酯（2c）反应时，生成N-(1-甲基丙基)腈镨盐6。这些产物源自于2-丁基碳正离子，该正离子在腈的烷基化之前形成。异丁基氯甲酸酯（2d）、(2-叔丁基环己基)氯甲酸酯（2e）、薄荷基氯甲酸酯（2f）、2,2-二甲基丙基氯甲酸酯（2g）以及3-甲基丁基氯甲酸酯（2h）与腈反应，生成N-叔烷基腈镨盐11、13、15、19，这些盐通过水解转化为酰胺而得到表征。苯基氯甲酸酯（2i）与苯甲腈以1:2的比例反应，生成2-苯氧基-1,3,5-恶二嗪镨盐21。