2-甲基-2-壬醇 | 10297-57-1

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-甲基-2-壬醇
• 英文名称: 2-methylnonan-2-ol
• 英文别名: 2-methyl-2-nonanol；2-Methyl-nonanol-(2)；dimethyl-1-octanol；2-Nonanol, 2-methyl-
• CAS: 10297-57-1
• 化学式: C₁₀H₂₂O
• 分子量: 158.284
• InChiKey: VREDNSVJXRJXRI-UHFFFAOYSA-N

物化性质

• 熔点：
  -1.53°C (estimate)
• 沸点：
  213.4°C (estimate)
• 密度：
  0.8454 (estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2905199090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  2-甲基-2-壬醇 在 甲烷磺酸 、 氨 、 三溴化硼 、 lithium 、 对甲苯磺酸 、 三乙胺 作用下， 以 四氢呋喃 、 四氯化碳 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 (6aR,10aR)-3-(1,1-Dimethyl-octyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
  参考文献：
  名称：

  Structure–activity relationships for 1′,1′-dimethylalkyl-Δ 8 -tetrahydrocannabinols

  摘要：

  A series of 1',1'-dimethylalkyl-Delta(8)-tetrahydrocannabinol analogues with C-3 side chains of 2-12 carbon atoms has been synthesized and their in vitro and in vivo pharmacology has been evaluated. The lowest member of the series, 1',1'-dimethylethyl-Delta(8)-THC (8, n = 0) has good affinity for the CB1 receptor, but is inactive in vivo. The dimethylpropyl (8, n = 1) through dimethyldecyl (8, n = 8) all have high affinity for the CB1 receptor and are full agonists in vivo. 1',1'-Dimethylundecyl-Delta(8)-THC (8, n = 9) has significant affinity for the receptor (K-i = 25.8 +/- 5.8 nM), but has reduced potency in vivo. The dodecyl analogue (8, n = 10) has little affinity for the CB1 receptor and is inactive in vivo. A quantitative structure-activity relationship study of the side chain region of these compounds is consistent with the concept that for optimum affinity and potency the side chain must be of a length which will permit its terminus to loop back in proximity to the phenolic ring of the cannabinoid. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00649-1
• 作为产物：
  描述：

  2-壬酮 以78%的产率得到
  参考文献：
  名称：

  Marko Istvan E., Leung Chiu W., J. Amer. Chem. Soc, 116 (1994) N 1, S 371-372

  摘要：

  DOI：

文献信息

• SUBSTITUTED ISOXAZOLES
  申请人：Buettelmann Bernd

  公开号：US20100256127A1

  公开（公告）日：2010-10-07

  The present invention is concerned with novel hydroxy-methyl isoxazole derivatives of formula I wherein R 1 , R 2 and R 3 are as described herein, as well as pharmaceutically acceptable salts and esters thereof. The active compounds of the present invention have affinity and selectivity for GABA A α5 receptor. Further the present invention is concerned with the manufacture of the active compounds of formula I, pharmaceutical compositions containing them and their use as pharmaceuticals.

  本发明涉及一种新型的羟甲基异噁唑衍生物，其化学式为I，其中R1、R2和R3如本文所述，以及其药学上可接受的盐和酯。本发明的活性化合物具有对GABA A α5受体的亲和力和选择性。此外，本发明涉及制备化学式I的活性化合物、含有它们的药物组合物以及它们作为药物的用途。
• [EN] ISOXAZOLE-THIAZOLE DERIVATIVES AS GABA A RECEPTOR INVERSE AGONISTS FOR USE IN THE TREATMENT OF COGNITIVE DISORDERS<br/>[FR] DÉRIVÉS D'ISOXAZOLE-THIAZOLE COMME AGONISTES INVERSES DU RÉCEPTEUR GABA A, UTILES DANS LE TRAITEMENT DE TROUBLES COGNITIFS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010127974A1

  公开（公告）日：2010-11-11

  The present invention is concerned with isoxazole-thiazole derivatives of formula I, having affinity and selectivity for GABA A α5 receptor, their manufacture, pharmaceutical compositions containing them and their use as therapeutically active substances. The active compounds of the present invention are useful as cognitive enhancer or for the therapeutic and/or prophylactic treatment of cognitive disorders like Alzheimer's disease.

  本发明涉及式I的异恶唑-噻唑衍生物，具有对GABA A α5受体的亲和力和选择性，其制备、含有它们的药物组合物以及它们作为治疗活性物质的用途。本发明的活性化合物可用作认知增强剂或用于治疗和/或预防认知障碍，如阿尔茨海默病。
• QUENCHER
  申请人：Wako Pure Chemical Industries, Ltd.

  公开号：US20170342031A1

  公开（公告）日：2017-11-30

  A quencher is disclosed having a compound represented by the following general formula (1): wherein R 5 each independently represent a halogen atom, an alkyl group, an alkoxy group, an alkylthio group, an amino group having a substituent or not having a substituent, a hydroxy group, an aryl group, an aryloxy group, or an arylalkyl group; R 6 represents a group having a polymerizable unsaturated group, a hydroxy group, or the like; Y 1 represents an oxygen atom, or the like; An − represents an anion; Ar 1 represents a specific ring structure; * and ** represent binding positions; Ar 2 represents a benzene ring, a naphthalene ring, or an anthracene ring; n 1 represents a specific integer; and the following structure (1-10) in the general formula (1) is an asymmetric structure; (wherein R 5 , Y 1 , Ar 1 , Ar 2 , n 1 , * and ** are the same as described above.).

  一种淬灭剂被公开，该淬灭剂具有以下一般公式(1)表示的化合物： 其中R5各自独立代表一个卤素原子、一个烷基团、一个烷氧基团、一个烷硫基团、一个带有或不带有取代基的氨基团、一个羟基、一个芳基团、一个芳氧基团或一个芳烷基团；R6代表一个具有可聚合不饱和基团、一个羟基或类似基团的集团；Y1代表一个氧原子或类似；An代表一个阴离子；Ar1代表一个特定的环结构；*和**代表结合位置；Ar2代表一个苯环、一个萘环或一个蒽环；n1代表一个特定的整数； 并且一般公式(1)中的以下结构(1-10)是一个不对称结构； (其中R5、Y1、Ar1、Ar2、n1、*和**与上述描述相同)。
• Heterocycle-substituted 3-alkyl azetidine derivatives
  申请人：Baker K. Robert

  公开号：US20070123505A1

  公开（公告）日：2007-05-31

  Novel compounds of the structural formula (I) are antagonists and/or inverse agonists of the Cannabinoid-1 (CB1) receptor and are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. The compounds of the present invention are useful as centrally acting drugs in the treatment of psychosis, memory deficits, cognitive disorders, Alzheimer's disease, migraine, neuropathy, neuro-inflammatory disorders including multiple sclerosis and Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis, cerebral vascular accidents, and head trauma, anxiety disorders, stress, epilepsy, Parkinson's disease, movement disorders, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, the treatment of obesity or eating disorders, as well as the treatment of asthma, constipation, chronic intestinal pseudo-obstruction, cirrhosis of the liver, non-alcoholic fatty liver disease (NAFLD), and non-alcoholic steatohepatitis (NASH).

  结构式（I）的新化合物是大麻素-1（CB1）受体的拮抗剂和/或逆向激动剂，并且在治疗、预防和抑制由CB1受体介导的疾病方面具有用处。本发明的化合物在治疗精神病、记忆缺陷、认知障碍、阿尔茨海默病、偏头痛、神经病、神经炎症性疾病（包括多发性硬化症和吉兰-巴雷综合征）、病毒性脑炎、脑血管意外和头部创伤的炎症后遗症、焦虑症、压力、癫痫、帕金森病、运动障碍和精神分裂症中作为中枢作用药物具有用处。这些化合物还可用于治疗物质滥用障碍、肥胖或进食障碍的治疗，以及治疗哮喘、便秘、慢性肠道假性梗阻、肝硬化、非酒精性脂肪肝病（NAFLD）和非酒精性脂肪性肝炎（NASH）。
• ESTROGEN MODULATORS
  申请人：Bailey Simon

  公开号：US20070149564A1

  公开（公告）日：2007-06-28

  The present application is directed to a new class of isoxazoles and their use as estrogen modulators.

  本申请涉及一种新型异噁唑类化合物及其作为雌激素调节剂的用途。

表征谱图