2-tert-butyl-4,4-dimethyl-2-oxazoline | 90949-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 2-tert-butyl-4,4-dimethyl-2-oxazoline
• 英文别名: 2-tert-Butyl-4,4-dimethyl-4,5-dihydro-1,3-oxazole；2-tert-butyl-4,4-dimethyl-5H-1,3-oxazole
• CAS: 90949-59-0
• 化学式: C₉H₁₇NO
• 分子量: 155.24
• InChiKey: MCTFMYXTMFPCDM-UHFFFAOYSA-N

物化性质

• 沸点：
  175.6±9.0 °C(Predicted)
• 密度：
  0.93±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-tert-butyl-4,4-dimethyl-2-oxazoline 在 palladium diacetate 碘苯二乙酸 、 碘 、 过氧化苯甲酰 作用下， 以 二氯甲烷 、 苯 为溶剂， 反应 4.5h， 生成 2-(1-(iodomethyl)cyclopropyl)-4,4-dimethyl-4,5-dihydrooxazole
  参考文献：
  名称：

  Converting gem-Dimethyl Groups into Cyclopropanes via Pd-Catalyzed Sequential C−H Activation and Radical Cyclization

  摘要：

  A novel route to the synthesis of cyclopropane derivatives is described. 1,1-Dimethyls in 2-(1,1-dimethylalkyl)dimethyloxazolines are first converted into 1,3-diiodide derivatives via Pd-catalyzed sequential C-H activation and then radically cyclized to provide 2-(1-alkylcylclopropyl)dimethyloxazolines. The use of EtOAc as a solvent is crucial for the diiodination of the functionalized substrates.

  DOI：

  10.1021/ol0618858
• 作为产物：
  描述：

  4,4-二甲基-2-氧唑啉 在 正丁基锂 、 碘甲烷 作用下， 反应 20.67h， 生成 2-tert-butyl-4,4-dimethyl-2-oxazoline
  参考文献：
  名称：

  Synthesis and chemistry of 2-(arylthio)oxazolines

  摘要：

  DOI：

  10.1021/jo00163a041

文献信息

• JANUS KINASE INHIBITOR COMPOUNDS AND METHODS
  申请人：GOODACRE SIMON CHARLES

  公开号：US20100317643A1

  公开（公告）日：2010-12-16

  The invention provides compounds of Formula I, stereoisomers or pharmaceutically acceptable salts thereof, wherein A, B, D, R 1 , R 2 , R 4 and R 5 are defined herein, a pharmaceutical composition that includes a compound of Formula I and methods of use thereof

  这项发明提供了公式I的化合物，其立体异构体或药学上可接受的盐，其中A、B、D、R1、R2、R4和R5在此处被定义，包括公式I化合物的药物组合物以及其使用方法
• [EN] CATALYTICS ASYMMETRIC ACTIVATION OF UNACTIVATED C-H BONDS, AND COMPOUNDS RELATED THERETO<br/>[FR] ACTIVATION CATALYTIQUE ASYMETRIQUE DE LIAISONS C-H INACTIVEES ET COMPOSES ASSOCIES
  申请人：UNIV BRANDEIS

  公开号：WO2006026053A1

  公开（公告）日：2006-03-09

  One aspect of the present invention is directed in part to catalytic and stereoselective functionalization of unactivated C-H bonds of simple organic substrates. The compounds and methods provided herein allow one to control the stereochemistry in a C-H activation step, activate substrates containing α-hydrogens next to the directing group, and remove a directing group under mild conditions. One aspect of the present invention relates to a transition-metal-catalyzed method for selective and asymmetric oxidation of carbons located in a β- or Ϝ-position relative to an auxiliary. Another aspect of the invention relates to the enantiomerically-enriched substrates and the enantiomerically-enriched products formed via said method. In certain embodiments, oxazoline and oxazinone directing groups are used. In addition, the Boc protecting group has been identified as a directing group which does not necessitate removal.

  本发明的一个方面部分涉及简单有机底物中未活化C-H键的催化和对映选择性官能团化。本发明提供的化合物和方法允许在C-H活化步骤中控制立体化学，活化含有邻近导向基团的α-氢的底物，并在温和条件下移除导向基团。本发明的另一方面涉及一种过渡金属催化的方法，用于选择性和非对称氧化位于辅助基团β-或Ϝ-位置上的碳。发明的另一个方面涉及通过所述方法形成的对映体富集的底物和对映体富集的产品。在某些实施例中，使用了恶唑啉和恶嗪酮导向基团。此外，Boc保护基团被识别为不需要移除的导向基团。
• BENZODIAZEPINE DERIVATIVES, COMPOSITIONS, AND METHODS FOR TREATING COGNITIVE IMPAIRMENT
  申请人：AgeneBio, Inc.

  公开号：US20180170941A1

  公开（公告）日：2018-06-21

  This invention relates to benzodiazepine derivatives, compositions comprising therapeutically effective amounts of those benzodiazepine derivatives and methods of using those derivatives or compositions in treating cognitive impairment associated with central nervous system (CNS) disorders. In particular, it relates to the use of a α5-containing GABA A receptor agonist (e.g., a α5-containing GABA A receptor positive allosteric modulator) as described herein in treating cognitive impairment associated with central nervous system (CNS) disorders in a subject in need or at risk thereof, including, without limitation, subjects having or at risk for age-related cognitive impairment, Mild Cognitive Impairment (MCI), amnestic MCI (aMCI), Age-Associated Memory Impairment (AAMI), Age Related Cognitive Decline (ARCD), dementia, Alzheimer's Disease(AD), prodromal AD, post traumatic stress disorder (PTSD), schizophrenia, bipolar disorder, amyotrophic lateral sclerosis (ALS), cancer-therapy-related cognitive impairment, mental retardation, Parkinson's disease (PD), autism spectrum disorders, fragile X disorder, Rett syndrome, compulsive behavior, and substance addiction. It also relates to the use of a α5-containing GABA A receptor agonist (e.g., a α5-containing GABA A receptor positive allosteric modulator) as described herein in treating brain cancers (including brain tumors, e.g., medulloblastomas), and cognitive impairment associated therewith.

  这项发明涉及苯二氮卓啉衍生物，包括含有这些苯二氮卓啉衍生物的治疗有效量的组合物，以及使用这些衍生物或组合物治疗与中枢神经系统（CNS）疾病相关的认知障碍的方法。具体而言，它涉及在需要或有风险的受试者中治疗与中枢神经系统（CNS）疾病相关的认知障碍，包括但不限于患有或有风险患有与年龄相关的认知障碍、轻度认知障碍（MCI）、遗忘性MCI（aMCI）、年龄相关记忆障碍（AAMI）、年龄相关认知衰退（ARCD）、痴呆症、阿尔茨海默病（AD）、前驱期AD、创伤后应激障碍（PTSD）、精神分裂症、躁郁症、肌萎缩侧索硬化（ALS）、癌症治疗相关认知障碍、智力障碍、帕金森病（PD）、自闭症谱系障碍、脆性X综合症、瑞特综合症、强迫行为和物质成瘾。它还涉及在治疗与之相关的脑癌（包括脑肿瘤，例如髓母细胞瘤）和认知障碍的情况下，如本文所述使用α5含有的GABAA受体激动剂（例如，α5含有的GABAA受体正向变构调节剂）。
• Site-Selective Aliphatic C−H Silylation of 2-Alkyloxazolines Catalyzed by Ruthenium Complexes
  作者：Kazumasa Kon、Hiroyuki Suzuki、Kosuke Takada、Yoshihito Kohari、Takeshi Namikoshi、Shinji Watanabe、Miki Murata

  DOI：10.1002/cctc.201600312

  日期：2016.7.6

  The Ru‐catalyzed dehydrogenative silylation of 2‐alkyloxazolines with 1,1,1,3,5,5,5‐heptamethyltrisiloxane took place site‐selectively at methyl C(sp3)−H bonds located γ to the nitrogen atom of the oxazolyl groups. Pyridine and pyrazole rings could also be used as a directing group. A catalytic mechanism based upon successive σ‐bond metathesis is proposed.

  1,1,1,1,3,5,5,5,5-庚甲基三硅氧烷的Ru催化2-烷基恶唑啉的脱氢甲硅烷基化反应选择性地发生在位于恶唑基氮原子γ处的甲基C（sp 3）-H键上组。吡啶和吡唑环也可以用作指导基团。提出了基于连续σ键复分解的催化机理。
• N-Halo Derivatives IV: Synthesis of Low Chlorine Potential Soft N-Chloramine Systems
  作者：James J. Kaminski、Nicolae Bodor、Takeru Higuchi

  DOI：10.1002/jps.2600651210

  日期：1976.12

  A number of low chlorine potential, soft N-chloramines containing nitrogen-chlorine bonds of different polarity were prepared. These novel N-chloramine systems were based on derivatization of 2-amino-2-methyl-1-propanol.

  制备了许多低氯势，柔软的N-氯胺，它们含有不同极性的N-氯键。这些新颖的N-氯胺系统基于2-氨基-2-甲基-1-丙醇的衍生化。

表征谱图