3-甲基四氢吡喃 | 26093-63-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 中文名称: 3-甲基四氢吡喃
• 英文名称: 3-methyltetrahydropyran
• 英文别名: 3-methyloxane
• CAS: 26093-63-0
• 化学式: C₆H₁₂O
• mdl: MFCD00010118
• 分子量: 100.161
• InChiKey: UJQZTMFRMLEYQN-UHFFFAOYSA-N

物化性质

• 沸点：
  109 °C/733 mmHg(lit.)
• 密度：
  0.863 g/mL at 25 °C(lit.)
• 闪点：
  2 °C
• LogP：
  1.536 (est)
• 保留指数：
  774

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  3.1
• 危险品标志：
  F,Xi
• 安全说明：
  S16,S23,S26,S36
• 危险类别码：
  R11
• 海关编码：
  2932999099
• 包装等级：
  II
• 危险类别：
  3.1
• 危险品运输编号：
  UN 1993

反应信息

• 作为反应物：
  描述：

  3-甲基四氢吡喃 在 sodium bromate 、 potassium hydrogensulfate 作用下， 以 水 为溶剂， 反应 120.0h， 以87%的产率得到2-甲基戊二酸
  参考文献：
  名称：

  溴酸钠对醚的自催化氧化

  摘要：

  溴酸钠和溴酸钾是稳定的，易于储存的氧化剂。它们可以在室温下氧化水溶液中的开环醚和环状醚，从而生成酯和内酯。四氢呋喃氧化为γ-丁内酯的动力学研究表明，主要的活性氧化物质是溴而不是溴酸盐。溴酸盐只是一种支撑剂，负责引发步骤，并在繁殖步骤中通过氧化溴离子来提供溴分子。在四氢呋喃的氧化中，获得了高产率的γ-丁内酯。

  DOI：

  10.1016/s0040-4020(00)00098-3
• 作为产物：
  描述：

  4-methyl-4-pentenyl-1-tosylate 在 三(三甲基硅基)硅烷 作用下， 以 氘代苯 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.42h， 生成 3-甲基四氢吡喃
  参考文献：
  名称：

  On the 6-endo Selectivity in 4-Penten-1-oxyl Radical Cyclizations

  摘要：

  Regioselectivities in cyclizations of 4-substituted 4-penten-1-oxyl radicals have been investigated in a combined experimental and computational study (density functional theory). The progressive increase of the 6-endo-trig selectivity along the series of 4-substituents H < CH3 < C(CH3)(3) < C6H5 has been interpreted to originate from a balance between strain and FMO interactions. Torsional strain, which is associated with geometrical changes upon an approach of the reacting entities, is relevant for the 6-endo-trig but not for the 5-exo-trig reactions, as seen, for instance, in selective tetrahydrofuran formation from the 4-penten-1-oxyl radical and its 4-methyl derivative. The preference for tetrahydropyran formation in cyclizations of the 4-tert-butyl and the 4-phenyl-4-penten-1-oxyl radical has been attributed to FMO interactions between the terminal carbon atom of the pi bond and the O-radical center thus favoring the 6-endo-trig reaction on the basis of lower transition state energies.

  DOI：

  10.1021/ja049010g

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES AS BROMODOMAIN INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE COMME INHIBITEURS DES BROMODOMAINES
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016146738A1

  公开（公告）日：2016-09-22

  Compounds of formula (I) and salts thereof: wherein R1, R2, R3, R4 are defined herein. Compounds of formula (I) and salts thereof have been found to inhibit the binding of the BET family of bromodomain proteins to, for example, acetylated lysine residues and thus may have use in therapy, for example in the treatment of autoimmune and inflammatory diseases, such as rheumatoid arthritis; and cancers.

  式（I）的化合物及其盐：其中R1、R2、R3、R4在此处定义。已发现式（I）的化合物及其盐能够抑制BET家族的溴结构域蛋白与例如乙酰化赖氨酸残基的结合，因此可能在治疗中发挥作用，例如在治疗自身免疫和炎症性疾病（如类风湿性关节炎）和癌症方面。
• Npy antagonists, preparation and uses
  申请人：Botez Iuliana

  公开号：US20090233910A1

  公开（公告）日：2009-09-17

  The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.

  本发明涉及新颖化合物，它们的制备和用途，特别是在治疗方面的用途。更具体地说，它涉及至少具有两个芳香环的衍生化合物，它们的制备和用途，特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y（NPY）的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂，更具体地说是NPY Y1亚型的拮抗剂，因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物，其制备和用途，以及使用所述化合物的治疗方法。
• HETEROCYCLIC INHIBITORS OF ERK1 AND ERK2 AND THEIR USE IN THE TREATMENT OF CANCER
  申请人：Asana Biosciences, LLC

  公开号：US20160362407A1

  公开（公告）日：2016-12-15

  The present application provides novel heterocyclic compounds and pharmaceutically acceptable salts thereof. Also provided are methods for preparing these compounds. These compounds are useful for inhibiting ERK1/2. By administering to a patient in need a therapeutically effective amount of one or more of the compounds of formula (I), wherein X, Y, Z, J, M, and R 1 to R 8 are defined herein, these compounds are effective in treating conditions associated with dysregulation of the RAS/RAF/MEK/ERK pathway. A variety of conditions can be treated using these compounds and include diseases which are characterized by abnormal cellular proliferation. In one embodiment, the disease is cancer.

  本申请提供了新颖的杂环化合物及其药用可接受的盐。还提供了制备这些化合物的方法。这些化合物对抑制ERK1/2有用。通过向需要治疗的患者施用式(I)的一个或多个化合物的治疗有效量，其中X、Y、Z、J、M和R1至R8在此处定义，这些化合物在治疗与RAS/RAF/MEK/ERK通路失调相关的疾病方面是有效的。可以使用这些化合物治疗各种疾病，包括以异常细胞增殖为特征的疾病。在一个实施例中，该疾病是癌症。
• [EN] PYRIDINONE- AND PYRIDAZINONE-BASED COMPOUNDS AND MEDICAL USES THEREOF<br/>[FR] COMPOSÉS À BASE DE PYRIDINONE ET DE PYRIDAZINONE ET UTILISATIONS MÉDICALES ASSOCIÉES
  申请人：HLA TIMOTHY

  公开号：WO2019173790A1

  公开（公告）日：2019-09-12

  The various examples presented herein are directed to compounds of the formula A-L1-Het1-L2-Cy1 or a pharmaceutical acceptable salt, polymorph, prodrug, solvate or clathrate thereof, wherein: A is cycloalkyl, aryl, arylalkyl or heterocyclyl; Het1 is heterocyclyl containing at least two heteroatoms; Cy1 is a heterocyclyl; L1 is a bond, alkyl, alkenyl or alkynyl linker; L2 is an acyl or alkyl linker; and A and Cy1 are different. The compounds are useful in the treatment of fibrotic diseases, abnormal vascular leak and pathological angiogenesis.

  本文提供的各种示例涉及到以下公式的化合物A-L1-Het1-L2-Cy1或其药用可接受的盐、多型体、前药、溶剂合物或包合物，其中：A为环烷基、芳基、芳基烷基或杂环烷基；Het1为含有至少两个杂原子的杂环烷基；Cy1为杂环烷基；L1为键、烷基、烯基或炔基连接物；L2为酰基或烷基连接物；A和Cy1不同。这些化合物在治疗纤维化疾病、异常血管渗漏和病理性血管生成方面具有用途。
• Anti-Viral Compounds
  申请人：DeGoey David A.

  公开号：US20100317568A1

  公开（公告）日：2010-12-16

  Compounds effective in inhibiting replication of Hepatitis C virus (“HCV”) are described. This invention also relates to processes of making such compounds, compositions comprising such compounds, and methods of using such compounds to treat HCV infection.

  描述了一种有效抑制丙型肝炎病毒（“HCV”）复制的化合物。本发明还涉及制备这种化合物的方法、包含这种化合物的组合物，以及使用这种化合物治疗HCV感染的方法。

表征谱图