ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate | 7699-85-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate
• 英文别名: Ethyl 2-(4-methoxyphenoxy)acetoacetate
• CAS: 7699-85-6
• 化学式: C₁₃H₁₆O₅
• 分子量: 252.267
• InChiKey: PIJKLMFBBJCAOC-UHFFFAOYSA-N

物化性质

• 沸点：
  355.3±27.0 °C(Predicted)
• 密度：
  1.141±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate 在 正己基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 3.67h， 生成 7-[(5-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-methyl-6-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one
  参考文献：
  名称：

  NEW DIHYDRO-OXAZINOBENZODIAZEPINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITONS CONTAINING THEM

  摘要：

  具有选择性双重作用于中枢GABA能系统的化合物(I)的配方，以及其制备方法和含有它们的药物组合物。

  公开号：

  US20170002020A1
• 作为产物：
  描述：

  4-甲氧基苯酚 、 2-氯乙酰乙酸乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 以26.85 g的产率得到ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate
  参考文献：
  名称：

  NEW DIHYDRO-OXAZINOBENZODIAZEPINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITONS CONTAINING THEM

  摘要：

  具有选择性双重作用于中枢GABA能系统的化合物(I)的配方，以及其制备方法和含有它们的药物组合物。

  公开号：

  US20170002020A1

文献信息

• Synthesis of some novel bioactive 4-oxy/thio substituted-1H-pyrazol-5(4H)-ones via efficient cross-Claisen condensation
  作者：R. Venkat Ragavan、V. Vijayakumar、N. Suchetha Kumari

  DOI：10.1016/j.ejmech.2009.04.010

  日期：2009.10

  α-Oxy/thio substituted-β-keto esters were synthesized through an efficient cross-Claisen condensation of aryl oxy/thio acetic acid ethyl esters with acid chlorides, then it is converted in situ into 4-oxy/thio substituted-1H-pyrazol-5(4H)-ones by the addition of hydrazine or hydrazine derivatives and screened for their antibacterial, antifungal activities.

  α-氧/硫取代的β酮酯是通过一种有效的交叉克莱森缩合合成芳氧/硫代乙酸乙酯与酰氯，然后它被转换原位成-4-氧基/硫基取代的1 ħ -通过添加肼或肼衍生物生成吡唑-5（4 H）-并筛选其抗菌，抗真菌活性。
• [EN] CYSTEINE PROTEASE INHIBITORS<br/>[FR] INHIBITEURS DE CYSTEINE PROTEASE
  申请人：MEDIVIR AB

  公开号：WO2005066180A1

  公开（公告）日：2005-07-21

  A compound of the formula (II) wherein one of R1 and R2 is halo and the other is H or halo; R3 is C1-C4 straight or branched chain, optionally fluorinated, alkyl; R4 is H; or R3 together with R4 and the adjoining backbone carbon defines: a spiro-C5-C7 cycloalkyl, optionally substituted with 1 to 3 substituents selected from halo, hydroxyl, C1-C4 alkyl or C1-C4 haloalkyl; or optionally bridged with a methylene group; or a C4-C6 saturated heterocycle having a hetero atom selected from O, NRa, S, S(=O)2 ; where Ra is H, C1-C4 alkyl or CH3C(=O); R5 is independently selected from H or methyl; E is -C(=O)-, -S(=O)m-, -NR5S(=O)m-, -NR5C(=O)-, -OC(=O)-, R6 is a stable, optionally substituted, monocyclic or bicyclic, carbocycle or hetorocycle; m is independently 0,1 or 2; are inhibitors of cathepsin K and useful in the treatment or prophylaxis of osteoporosis.

  一个公式为(II)的化合物，其中R1和R2中的一个是卤素，另一个是H或卤素；R3是C1-C4直链或支链，可选择氟代的烷基；R4是H；或者R3与R4和相邻的骨架碳一起定义：一个螺环C5-C7环烷基，可选地用1至3个卤素、羟基、C1-C4烷基或C1-C4卤代烷基中的取代基取代；或者可选地用亚甲基桥接；或者是一个具有O、NRa、S、S(=O)2等异原子的C4-C6饱和杂环；其中Ra是H、C1-C4烷基或CH3C(=O)；R5独立地选择自H或甲基；E是-C(=O)-、-S(=O)m-、-NR5S(=O)m-、-NR5C(=O)-、-OC(=O)-；R6是稳定的、可选择取代的、单环或双环的、碳环或杂环；m独立地为0、1或2；是猫hepsin K的抑制剂，并且在骨质疏松症的治疗或预防中有用。
• A novel route to 4-oxy/thio substituted-1H-pyrazol-5(4H)-ones via efficient cross-Claisen condensation
  作者：R. Venkat Ragavan、V. Vijayakumar

  DOI：10.1002/jhet.558

  日期：2011.3

  α‐Oxy/thio substituted β‐keto esters were synthesized through an efficient cross‐Claisen condensation of oxy/thio substituted acetic acid ethyl esters with acid chlorides, which in turn converted in situ into 4‐oxy/thio substituted‐1H‐pyrazol‐5(4H)‐ones by the addition of hydrazine and its derivatives. This method has been found to be extremely fast, general, and useful toward the synthesis of inaccessible

  通过氧/硫代取代的乙酸乙酯与酰基氯的有效交叉克莱森缩合反应合成α-氧/硫代取代的β-酮酯，然后原位转化为4-氧/硫代取代的1 H-吡唑‐5（4 H）‐加肼及其衍生物。已发现该方法非常快速，通用，可用于合成难以接近的吡唑啉酮和合成需要4-氧/硫取代的吡唑啉酮。J.杂环化​​学。（2011）。
• [EN] NEW DIHYDRO-OXAZINOBENZODIAZEPINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX COMPOSÉS DIHYDRO-OXAZINOBENZODIAZÉPINE, PROCÉDÉ POUR LEUR PRÉPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：EGIS GYÓGYSZERGYÁR ZRT

  公开号：WO2015110848A1

  公开（公告）日：2015-07-30

  Compounds of formula (I) wherein R1, R2 are independently selected from hydrogen and Cu alkyl; R3 is hydrogen or C1-4 alkyl group which is unsubstituted or substituted by phenyl, pyridyl, or amino optionally substituted by C1-4 alkyl; R4 is hydrogen; R5 is C1-4 alkyl group; R6 is selected from monocyclic aryl, which is a six membered ring unsubstituted or substituted by one or more identical or different groups selected from C1-4 alkyl groups, C1-4 alkoxy, halogenated C1-4 alkyl, phenyl, phenoxy, halogen, nitro; or mono- or bi- or tricyclic heteroaryl group consisting of five or six membered ring(s) having 1 to 3 identical or different hetero atoms selected from nitrogen, oxygen and sulfur, in which at least one of the rings is aromatic, and wherein the rings are optionally substituted by one or more identical or different groups selected from C1-4 alkyl, mono-, di-, tri- halogenated C1-4 alkyl, C1-4 alkoxy, hydroxyl, halogen; their positional isomers, racemates and enantiomers, diastereoisomers, and addition salts with a pharmaceutically acceptable acid, solvates, their complexes, adducts and prodrugs, having a selective dual action on the central GABAergic system, to a process for their preparation and to pharmaceutical compositions containing them.

  式（I）中的化合物，其中R1，R2分别选自氢和Cu烷基；R3是氢或C1-4烷基基团，未被取代或被苯基、吡啶基或氨基取代的C1-4烷基基团；R4是氢；R5是C1-4烷基基团；R6选自单环芳基，是一个未被取代或被一个或多个相同或不同的C1-4烷基基团、C1-4烷氧基、卤代C1-4烷基、苯基、苯氧基、卤素、硝基取代的六元环；或者是由含有1到3个相同或不同的氮、氧和硫杂原子的五元或六元环组成的单环、双环或三环杂芳基团，其中至少一个环是芳香的，环可以被一个或多个相同或不同的C1-4烷基、单、二、三卤代C1-4烷基、C1-4烷氧基、羟基、卤素取代；它们的位置异构体、外消旋体和对映异构体、非对映异构体、与药理学上可接受的酸形成的加合物、溶剂化合物、它们的络合物、加合物和前药，对中枢GABA能系统具有选择性双重作用的药物的制备方法以及含有它们的药物组合物。
• WO2007/6714
  申请人：——

  公开号：——

  公开（公告）日：——