methyl 6-hydroxy-2,2-dimethylhexanoate | 34786-31-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl 6-hydroxy-2,2-dimethylhexanoate
• CAS: 34786-31-7
• 化学式: C₉H₁₈O₃
• 分子量: 174.24
• InChiKey: DRFURSTUCIMADN-UHFFFAOYSA-N

物化性质

• 沸点：
  227.4±23.0 °C(Predicted)
• 密度：
  0.978±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 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：

  methyl 6-hydroxy-2,2-dimethylhexanoate 在 氯化亚砜 、 硫酸 、 硝酸 、 三乙胺 、 potassium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 8.0h， 生成 3-methyl-1-phenyl-1H-pyrazol-5-yl 2,2-dimethyl-6-(nitrooxy)hexanoate
  参考文献：
  名称：

  Synthesis physicochemical profile and PAMPA study of new NO-donor edaravone co-drugs

  摘要：

  A new class of co-drugs were synthesised by joining antioxidant edaravone with a vasodilating substructure containing NO-donor nitrooxy functions, and characterised for their stability in different media, lipophilicity and permeability profile. The products display good stability in water/co-solvent at different pH. Conversely, they are rapidly metabolised into edaravone and NO-donor moieties when incubated in human serum or rat-liver homogenates. In the latter conditions time dependent production of nitrite/nitrate (NOx) occurs. The compounds display wide-ranging lipophilicity. PAMPA studies predict good gastrointestinal absorption for a number of these compounds. The title products are potentially useful for treating ROS-related conditions accompanied by decreased NO availability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.065
• 作为产物：
  描述：

  异丁酸甲酯 在 sodium tetrahydroborate 、 正丁基锂 、 三氟化硼乙醚 、 2-甲基-丁烯 、 二异丙胺 作用下， 以 四氢呋喃 、 六甲基磷酰三胺 为溶剂， 反应 2.0h， 生成 methyl 6-hydroxy-2,2-dimethylhexanoate
  参考文献：
  名称：

  Synthesis physicochemical profile and PAMPA study of new NO-donor edaravone co-drugs

  摘要：

  A new class of co-drugs were synthesised by joining antioxidant edaravone with a vasodilating substructure containing NO-donor nitrooxy functions, and characterised for their stability in different media, lipophilicity and permeability profile. The products display good stability in water/co-solvent at different pH. Conversely, they are rapidly metabolised into edaravone and NO-donor moieties when incubated in human serum or rat-liver homogenates. In the latter conditions time dependent production of nitrite/nitrate (NOx) occurs. The compounds display wide-ranging lipophilicity. PAMPA studies predict good gastrointestinal absorption for a number of these compounds. The title products are potentially useful for treating ROS-related conditions accompanied by decreased NO availability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.065

文献信息

• TETRAHYDROCARBOLINE DERIVATIVE
  申请人：Ohata Akira

  公开号：US20130109699A1

  公开（公告）日：2013-05-02

  An object of the present invention is to provide a drug having the inhibitory activity on ENPP2 which is a different target from that of the existing drug, as a medicament useful in a urinary excretion disorder patient for whom the existing drug has the insufficient effect. The present invention provides a compound represented by the general formula (I): (wherein definition of each group is as defined in the description) having the ENPP2 inhibitory activity, a salt thereof or a solvate thereof or a prodrug thereof, and an agent for preventing or treating urinary excretion disorder and/or improving symptoms thereof, containing them as an active ingredient.

  本发明的目的是提供一种药物，具有对ENPP2具有抑制活性，该活性与现有药物的靶点不同，作为一种对现有药物效果不足的尿液排泄障碍患者有用的药物。本发明提供了一种由通式（I）表示的化合物：（其中每个基团的定义如描述中所定义）具有ENPP2抑制活性，其盐或溶剂或前药，以及作为活性成分的含有它们的用于预防或治疗尿液排泄障碍和/或改善症状的药剂。
• Dioxolane analogs for improved inter-cellular delivery
  申请人：Shire BioChem Inc.

  公开号：US20030013660A1

  公开（公告）日：2003-01-16

  Dioxolane analogs of the following formula: 1 wherein R1 and R2 are defined herein, are useful in the treatment of cancer. For example, the compounds can be used to treat patients with cancer in which the cancer cells are deficient in nucleoside or nucleoside base transporters.

  以下式中的二氧杂环戊烷类似物：其中R1和R2在此处定义，可用于治疗癌症。例如，这些化合物可用于治疗癌症患者，这些患者的癌细胞缺乏核苷或核苷碱基转运蛋白。
• Farbstoffsensibilisierte Photo-Oxygenierung von 6,6-Dimethylfulven. Eine neue 1,2-Dioxolan-Umlagerung
  作者：W. Skorianetz、K. H. SchulteW-Elte、G. Ohloff

  DOI：10.1002/hlca.19710540720

  日期：1971.11.1

  The dye sensitized photo-oxygenation of 6,6-dimethylfulvene (1) in solution at 15° gives enol lactone 2, along with ketoles 3 and 4. The following mechanism is proposed: initially formed endoperoxide 11 undergoes a 1,2-dioxolan rearrangement to give allen epoxide 12, which then isomerizes to cyclopropanone 13. 13 can then cyclise to give 2 and 3.

  溶液中的6,6-二甲基富勒烯（1）在15°时进行染料敏化的光氧氧化，得到烯醇内酯2以及缩酮3和4。提出了以下机理：最初形成的内过氧化物11进行1,2-二氧戊环重排得到环戊烯环氧化物12，然后异构化为环丙烷酮13。然后可以环化13，得到2和3。
• Tetravalent tin containing monomer and use thereof
  申请人：ROHM AND HAAS COMPANY

  公开号：EP0686638A1

  公开（公告）日：1995-12-13

  The present invention provides a tetravalent organotin containing compound where the tin atom is attached via an alkyl group to a phenyl moiety with a polymerizable group thereon, is useful as a monomer, a polymer prepared from the compound, a catalyst prepared from the polymer, and a process for conducting a transesterification reaction using the catalyst.

  本发明提供了一种四价有机锡化合物，其中锡原子通过烷基连接到苯基上，苯基上带有可聚合基团，可用作单体，还提供了由该化合物制备的聚合物、由该聚合物制备的催化剂以及使用该催化剂进行酯交换反应的工艺。
• ONO-8430506: A Novel Autotaxin Inhibitor That Enhances the Antitumor Effect of Paclitaxel in a Breast Cancer Model
  作者：Yuzo Iwaki、Akira Ohhata、Shingo Nakatani、Katsuya Hisaichi、Yasuyuki Okabe、Atsushi Hiramatsu、Toshihide Watanabe、Shingo Yamamoto、Taihei Nishiyama、Juta Kobayashi、Yasuo Hirooka、Hideki Moriguchi、Tatsuo Maeda、Makoto Katoh、Yuka Komichi、Hiroto Ota、Naoya Matsumura、Masahiro Okada、Tetsuya Sugiyama、Hiroshi Saga、Akira Imagawa

  DOI：10.1021/acsmedchemlett.0c00200

  日期：2020.6.11

  Lysophosphatidic acid (LPA) is a bioactive lipid mediator that elicits a number of biological functions, including smooth muscle contraction, cell motility, proliferation, and morphological change. LPA is endogenously produced by autotaxin (ATX) from extracellular lysophosphatidylcholine (LPC) in plasma. Herein, we report our medicinal chemistry effort to identify a novel and highly potent ATX inhibitor, ONO-8430506 (20), with good oral availability. To enhance the enzymatic ATX inhibitory activity, we designed several compounds by structurally comparing our hit compound with the endogenous ligand LPC. Further optimization to improve the pharmacokinetic profile and enhance the ATX inhibitory activity in human plasma resulted in the identification of ONO-8430506 (20), which enhanced the antitumor effect of paclitaxel in a breast cancer model.