3,5-二甲基四氢呋喃-2-酮 | 5145-01-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酯类
• 中文名称: 3,5-二甲基四氢呋喃-2-酮
• 中文别名: 2-甲基-4-戊内酯
• 英文名称: 3,5-dimethyldihydrofuran-2-one
• 英文别名: 2,4-dimethyl-4-butyrolactone；dihydro-3,5-dimethyl-2(3H)-furanone；3,5-dimethyldihydrofuran-2(3H)-one；2-methylpentan-4-olide；3,5-Dimethyl-dihydro-furan-2-on；3,5-Dimethyloxolan-2-one
• CAS: 5145-01-7
• 化学式: C₆H₁₀O₂
• mdl: MFCD00231017
• 分子量: 114.144
• InChiKey: IYJMJJJBGWGVKX-UHFFFAOYSA-N

物化性质

• 沸点：
  88-90 °C(Press: 20 Torr)
• 密度：
  0.981±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  存在于白肋烟烟叶中。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• 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

ADMET

毒理性

• 副作用

神经毒素 - 急性溶剂综合征

Neurotoxin - Acute solvent syndrome

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 海关编码：
  2932209090

制备方法与用途

3,5-二甲氧基环庚酮制备

烟草：BU，18。

反应信息

• 作为反应物：
  描述：

  3,5-二甲基四氢呋喃-2-酮 在 硫酸 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 3-tert-Butoxymethyl-3,5-dimethyl-dihydro-furan-2-one
  参考文献：
  名称：

  Extension of the Eschenmoser sulfide contraction/iminoester cyclization method to the synthesis of tolyporphin chromophore

  摘要：

  Tolyporphin chromophore 2 has been synthesized by performing a double-retroaldol/oxidation sequence on an octahydroporphyrin precursor 28 prepared by using the Eschenmoser sulfide-contraction/iminoester-condensation method. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01601-8
• 作为产物：
  描述：

  2-Allyl-2-methylmalonic acid 在 Bradsher reagent 作用下， 生成 3,5-二甲基四氢呋喃-2-酮
  参考文献：
  名称：

  One-step annulation. A convenient method for the preparation of diols, spirolactones, and spiroethers from lactones

  摘要：

  DOI：

  10.1021/jo01298a016

文献信息

• NOVEL ROCK INHIBITORS
  申请人：Leysen Dirk

  公开号：US20140057942A1

  公开（公告）日：2014-02-27

  The present invention relates to new kinase inhibitors of Formula (I), wherein X is oxygen, —NH—, or a direct bond; Y is —NH— or a direct bond; n is an integer from 0 to 4; m is an integer from 0 to 4; Cy represents a bivalent radical consisting of a satured (poly)cycle, including fused, bi-, spiro or bridged carbocycles and heterocycles; in particular selected from the group consisting of: Formula (II), Ar is selected from the group comprising: Formula (III), R 2 is hydrogen or methyl; R 8 is hydrogen, methyl, halogen, or alkynyl; R 1 is an aryl or heteroaryl more specifically ROCK inhibitors, compositions, in particular pharmaceuticals, comprising such inhibitors, and to uses of such inhibitors in the treatment and prophylaxis of disease. In particular, the present invention relates to new ROCK inhibitors, compositions, in particular pharmaceuticals, comprising such inhibitors, and to uses of such inhibitors in the treatment and prophylaxis of disease. In addition, the invention relates to methods of treatment and use of said compounds in the manufacture of a medicament for the application to a number of therapeutic indications including sexual dysfunction, inflammatory diseases, ophthalmic diseases and Respiratory diseases.

  本发明涉及新型激酶抑制剂，其化学式为(I)，其中X是氧、—NH—或直接键；Y是—NH—或直接键；n是从0到4的整数；m是从0到4的整数；Cy代表由饱和（多）环组成的二价基团，包括融合的、双的、螺环或桥接的碳环和杂环；特别是从以下组中选择：化学式（II），Ar是从包括化学式（III）的组中选择；R2是氢或甲基；R8是氢、甲基、卤素或炔基；R1是芳基或杂芳基，更具体地是ROCK抑制剂，包含此类抑制剂的组合物，特别是药品，以及此类抑制剂在治疗和预防疾病中的用途。特别是，本发明涉及新型ROCK抑制剂，包含此类抑制剂的组合物，特别是药品，以及此类抑制剂在治疗和预防疾病中的用途。此外，本发明还涉及治疗方法以及使用所述化合物在制造药品中的应用，用于治疗包括性功能障碍、炎症性疾病、眼科疾病和呼吸系统疾病等多种治疗适应症。
• [EN] FLUOROSULFONYL sEH INHIBITORS<br/>[FR] INHIBITEURS DE SEH SUBSTITUÉS PAR FLUOROSULFONYLE
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2015188060A1

  公开（公告）日：2015-12-10

  Fluorosulfonyl-substituted sEH inhibitors are compounds represented by Formula (I): wherein R1 is selected from the group consisting of alkyl, heteroalkyi, C5-C12 cycloalkyi, C5-C12 cycloalkylalkyi, C5-C12 cycloalkylheteroalkyi, arylalkyi, arylheteroalkyi, aryl, and heteroaryl; and R1 can be substituted or unsubstituted; P1 is a primary pharmacophore; P2 is a secondary pharmacophore; P3 is a tertiary pharmacophore; and L1 and L2 are linking groups. The subscript m has a value of 0 or 1; n has a value of 0 or 1; and the compound of Formula (I) includes at least one S02F ("fluorosulfonyl") group covalently bonded thereto.

  氟磺酰基取代的sEH抑制剂是由式(I)代表的化合物：其中R1选自烷基、杂原烷基、C5-C12环烷基、C5-C12环烷基烷基、C5-C12环烷基杂原烷基、芳基烷基、芳基杂原烷基、芳基和杂原芳基组成；R1可以是取代或未取代的；P1是一级药效团；P2是二级药效团；P3是三级药效团；L1和L2是连接基。下标m的值为0或1；n的值为0或1；式(I)的化合物至少包含一个与之共价键合的S02F（"氟磺酰基"）基团。
• A stereoselective, tandem [2+2] photocycloaddition–hydrolysis route to aldol-type adducts
  作者：Manabu Abe、Masayuki Ikeda、Masatomo Nojima

  DOI：10.1039/a805404e

  日期：——

  Photocycloadditions of aromatic aldehydes 2a–e with cyclic ketene silyl acetals 1a–e have been investigated. Regio- and exo-selective formation of the bicyclic 2-alkoxyoxetanes 3 was observed in high yields. Hydrolysis of the acid-labile oxetanes 3 with neutral water was efficiently achieved to give aldol-type adducts 4 (threo-selective formations).

  对芳香醛 2a–e 与环酮硅酯 1a–e 进行的光环加成反应进行了研究。观察到双环 2-烷氧基氧杂环丁烷 3 的区域选择性和外选择性形成，产率较高。用中性水有效水解酸敏感的氧杂环丁烷 3，得到了醛醇型加合物 4（生成具有 threo 选择性）。
• 1-Benzazepine-3-Sulfonylamino-2-Pyrroridones as Factor Xa Inhibitors
  申请人：Camus Laure

  公开号：US20080306045A1

  公开（公告）日：2008-12-11

  The invention relates to chemical entities of formula (I): and/or pharmaceutically acceptable derivative(s) thereof. The invention also relates to processes for the preparation of compounds of formula (I), pharmaceutical compositions containing compounds of formula (I) and to the use of compounds of formula (I) in medicine, particularly in the amelioration of a clinical condition for which a Factor Xa inhibitor is indicated.

  该发明涉及式(I)的化学实体和/或其药用可接受衍生物。该发明还涉及制备式(I)化合物的方法，含有式(I)化合物的药物组合物以及在医学中使用式(I)化合物，特别是在改善适用于Xa因子抑制剂的临床病况中的使用。
• One-pot direct conversion of levulinic acid into high-yield valeric acid over a highly stable bimetallic Nb-Cu/Zr-doped porous silica catalyst
  作者：Neha Karanwal、Deepak Verma、Paresh Butolia、Seung Min Kim、Jaehoon Kim

  DOI：10.1039/c9gc03516h

  日期：——

  (99.8%) in aqueous medium with a high turnover frequency of 0.038 h−1. The Lewis acid sites of ZPS enhanced the adsorption of LA on the catalyst surface, and both the Lewis and Brønsted acidity associated with Nb2O5 and the metallic Cu0 sites promoted catalysis of the cascade hydrogenation, ring cyclization, ring-opening, and hydrogenation reactions to produce VA from LA. The bimetallic Nb-Cu/ZPS catalyst

  乙酰丙酸（LA）直接转化为戊酸生物燃料对于生物精炼厂的发展是非常有前途的。在此，通过在掺杂Zr的多孔二氧化硅（Nb-Cu / ZPS）上的基于非贵金属的基于Nb的Cu上的一锅直接级联转化，将LA转化为戊酸（VA ）。在温和的反应条件下（150°C和3.0 MPa H 2持续4 h），LA在水性介质中以高转化率0.038 h -1的高收率（99.8％）完全转化为VA 。ZPS的Lewis酸位增强了LA在催化剂表面的吸附，并且Lewis和Brønsted酸度均与Nb 2 O 5和金属Cu 0有关这些位点促进了级联氢化，环环化，开环和氢化反应的催化作用，从而从LA生成VA。N1-Cu / ZPS双金属催化剂在C1-C5醇介质中也能有效地将VA转化为各种戊酸酯。Nb 2 O 5的存在有效地抑制了金属浸出和焦炭的形成，这在反应过程中高酸性LA的液相转化中是严重的问题。即使没有催化剂再活化，该催化剂也