ethyl 2-((5-oxopentyl)oxy)acetate | 106555-78-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 2-((5-oxopentyl)oxy)acetate
• 英文别名: 5-ethoxycarbonylmethoxypentanal；ethyl 7-formyl-3-oxaheptanoate；Ethyl [(5-oxopentyl)oxy]acetate；ethyl 2-(5-oxopentoxy)acetate
• CAS: 106555-78-6
• 化学式: C₉H₁₆O₄
• 分子量: 188.224
• InChiKey: YNJMSZLXVZTNQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  13
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 2-((5-oxopentyl)oxy)acetate 在 水 、 三乙酰氧基硼氢化钠 、 溶剂黄146 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 19.0h， 生成 2-((5-(3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy)azetidin-1-yl)pentyl)oxy)acetic acid
  参考文献：
  名称：

  Compounds and Their Use in Treating Cancer

  摘要：

  本说明书一般涉及公式(I)的化合物： 以及药学上可接受的盐和前药，其中R1、R4、R5、R6、R7、Linker、X、Y、A、G、D和E具有此处定义的任何含义。本说明书还涉及将此类化合物以及药学上可接受的盐和前药用于治疗人体或动物体的方法，例如用于预防或治疗癌症。本说明书还涉及制备此类化合物涉及的工艺和中间化合物，以及含有它们的药物组合物。

  公开号：

  US20190194190A1
• 作为产物：
  描述：

  2-(5-羟基戊氧基)乙酸乙酯 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以80%的产率得到ethyl 2-((5-oxopentyl)oxy)acetate
  参考文献：
  名称：

  Compounds and Their Use in Treating Cancer

  摘要：

  本说明书一般涉及公式(I)的化合物： 以及药学上可接受的盐和前药，其中R1、R4、R5、R6、R7、Linker、X、Y、A、G、D和E具有此处定义的任何含义。本说明书还涉及将此类化合物以及药学上可接受的盐和前药用于治疗人体或动物体的方法，例如用于预防或治疗癌症。本说明书还涉及制备此类化合物涉及的工艺和中间化合物，以及含有它们的药物组合物。

  公开号：

  US20190194190A1

文献信息

• 4-substituted 2-aminoalk-3-enoic acids
  申请人：Ciba-Geigy Corp.

  公开号：US05294734A1

  公开（公告）日：1994-03-15

  Substituted 2-aminoalk-3-enoic acid derivative of formula I ##STR1## wherein R.sub.1 is an aliphatic hydrocarbon radical that is substituted by optionally acylated or aliphatically or araliphatically etherified hydroxy, by halogen, by optionally acylated and/or aliphatically substituted amino or by an aza-, diaza-, azoxa- or oxa-cycloaliphatic radical, or is an oxacycloaliphatic hydrocarbon radical bonded via a carbon atom, or is an optionally aliphatically N-substituted or N-acylated azacycloaliphatic hydrocarbon radical, and R.sub.2 is free or esterified carboxy, and their salts exhibit NMDA-antagonistic properties and are useful as active ingredients of anticonvulsive medicaments.

  取代的2-氨基烷基-3-烯酸衍生物的公式I ##STR1## 其中R.sub.1是一个被取代的脂肪烃基团，可以通过选择性地酰化或脂肪族或芳脂肪族醚化的羟基，通过卤素，通过选择性地酰化和/或脂肪族取代的氨基，或者通过一个aza-，diaza-，azoxa-或oxa-环脂肪族基团，或者是一个通过碳原子连接的氧杂环脂肪烃基团，或者是一个选择性地脂肪族N-取代或N-酰化的氮杂环脂肪烃基团，并且R.sub.2是自由的或酯化的羧基，它们的盐类具有NMDA-拮抗性质，并且作为抗惊厥药物的有效成分是有用的。
• 4-substituted 2-aminoalk-3-enoic
  申请人：Ciba-Geigy Corporation

  公开号：US05488140A1

  公开（公告）日：1996-01-30

  Substituted 2-aminoalk-3-enoic acid derivative of formula I ##STR1## wherein R.sub.1 is an aliphatic hydrocarbon radical that is substituted by hydroxy, and R.sub.2 is free or esterified carboxy, and their salts exhibit NMDA-antagonistic properties and are useful as active ingredients of anticonvulsive medicaments.

  公式I的2-氨基烷基-3-烯酸衍生物被替代，其中R.sub.1是被羟基取代的脂肪烃基，R.sub.2是自由或酯化的羧基，它们的盐具有NMDA拮抗作用，并且作为抗惊厥药物的活性成分是有用的。
• Prostaglandins
  申请人：National Research Development Corporation

  公开号：US05077309A1

  公开（公告）日：1991-12-31

  Novel compounds have the formula (I) ##STR1## where ##STR2## represents one of the divalent cyclic groups ##STR3## the letters a and b indicating in each case the points of attachment of the substituents R.sup.1 and CV(R.sup.2)-NV'R, respectively; R.sup.1 is a group --(CH.sub.2).sub.b --(A).sub.a --(CH.sub.2).sub.c --B--CH.sub.2 --CO.sub.2 R' in which A and B are each separately oxygen or sulphur, a is 0, b is 0 and c is an integer from 3 to 10, or a is 1, b is 0 or an integer from 1 to 7 and c is an integer from 2 to 9 with the sum of b and c being from 2 to 9, and CO.sub.2 R' is a carboxy group or an amide, ester or salt derivative thereof; V and V' either each separately is hydrogen or together are the second bond of a carbon-nitrogen double bond; R.sup.2 is hydrogen, an aliphatic hydrocarbon group or an aliphatic hydrocarbon group substituted by an aromatic group directly or through an oxygen or sulphur atom; and R is a group --OR.sup.3, --OR.sup.4, --D--R.sup.3, --N.dbd. R.sup.5 or --NW.G.W' in which D is --NH, --NH,CS--, --NH.CO--, --NH.CO.CH.sub.2 N(R.sup.6)--, --NH.SO.sub.2 --, --NH.CO.NH--, --NH.CS.NH--, --NH.CO.O-- or --NH.CS.O--, G is --CO-- or --CS-- and W and W' together are a group --(CH.sub.2).sub.d -- in which d is 3, 4, or 5, R.sup.3 is an aliphatic hydrocarbon group, an aromatic group or an aliphatic hydrocarbon group substituted by one or more aromatic groups directly or through an oxygen or sulphur atom, R.sup.4 is an aliphatic hydrocarbon group which is substituted through an oxygen atom by an aliphatic hydrocarbon group which is itself substituted directly by one or more aromatic groups, R.sup.5 is an aliphatic hydrocarbon group, and aromatic group in which the .pi.-electron system is not fully delocalized over the entire ring system, or aliphatic hydrocarbon group substituted by one or more aromatic groups directly or through an oxygen or sulphur atom, and R.sup.6 is hydrogen, an aliphatic hydrocarbon group, an aromatic group or an aliphatic hydrocarbon group substituted by one or more aromatic groups directly or through an oxygen or sulphur atom. The compounds are of value for use in pharmaceutical compositions particularly in the context of the inhibition of thromboxane activity.

  新化合物的化学式为（I）##STR1## 其中##STR2##代表二价的环状基团之一##STR3##字母a和b在每种情况下表示取代基R.sup.1和CV(R.sup.2)-NV'R的连接点; R.sup.1是一个群--(CH.sub.2).sub.b--(A).sub.a--(CH.sub.2).sub.c--B--CH.sub.2--CO.sub.2 R'，其中A和B分别是氧或硫，a为0，b为0，c为从3到10的整数，或a为1，b为0或从1到7的整数，c为从2到9的整数，b和c的和为2到9，CO.sub.2 R'是羧基或其酰胺，酯或盐衍生物; V和V'分别是氢或一起是碳-氮双键的第二个键; R.sup.2是氢，脂肪烃基或直接或通过氧或硫原子被芳香基取代的脂肪烃基; R是一个群--OR.sup.3，--OR.sup.4，--D--R.sup.3，--N.dbd.R.sup.5或--NW.G.W'，其中D是--NH，--NH，CS--，--NH.CO--，--NH.CO.CH.sub.2 N(R.sup.6)--，--NH.SO.sub.2--，--NH.CO.NH--，--NH.CS.NH--，--NH.CO.O--或--NH.CS.O--，G是--CO--或--CS--，W和W'一起是一个群--(CH.sub.2).sub.d--，其中d为3、4或5，R.sup.3是脂肪烃基、芳香基或直接或通过氧或硫原子取代的脂肪烃基，其中一个或多个芳香基直接取代，R.sup.4是通过氧原子取代的脂肪烃基，该脂肪烃基本身直接被一个或多个芳香基取代，R.sup.5是脂肪烃基、芳香基，其中.pi.-电子系统未完全分布在整个环系统上，或者是直接或通过氧或硫原子被一个或多个芳香基取代的脂肪烃基，R.sup.6是氢、脂肪烃基、芳香基或直接或通过氧或硫原子被一个或多个芳香基取代的脂肪烃基。这些化合物在制备药物组合物方面具有价值，特别是在抑制血栓素活性方面。
• Prostaglandin synthesis
  申请人：NATIONAL RESEARCH DEVELOPMENT CORPORATION

  公开号：EP0230381A2

  公开（公告）日：1987-07-29

  A process for the preparation of a compound of formula (I) wherein X and Xʹ each represents hydrogen or together represent a bridging group -CH₂-, -CH₂-CH₂- or -O-; R¹ is a 6-carboxyhex-2-enyl group or a modification thereof in which the group is altered by one, or an appropriate combination of two of more, of the following: (a) alteration of the position of the double bond, with the proviso that in the modified group the double bond is not in the alpha-beta position relative to the ring; (b) reduction of the double bond; (c) alteration of the chain length through a decrease of one or two methylene groups or an increase of one to six methylene groups; (d) replacement of one or two methylene groups each separately by an oxygen or sulphur atom, with the proviso that in the modified group no oxygen or sulphur atom is in an alpha position relative to either a doubly bonded carbon atom or to the carboxy group or a derivative thereof and that at least 2 carbon atoms separate any pair of oxygen and/or sulphur atoms; and (e) formation of an amide, ester or salt derivative of the carboxy group; R² is an aliphatic hydrocarbon group or an aliphatic hydrocarbon group substituted by an aromatic group directly or through an oxygen or sulphur atom; and R³, R⁴, R⁵ and R⁶ are each hydrogen, or R³ and R⁴ together and/or R⁵ and R⁶ together represent the second bond of a carbon-carbon double bond; comprises effecting a Diels Alder reaction between a diene of formula (II) and a dienophile of formula (III) wherein X, Xʹ and R² are as defined for (I); Y is R¹ or a precursor therefor in which a double bond is present and/or the terminal group is in different form, either being a free carboxy group rather than the carboxy group derivative present in R¹ or being a carboxy group derivative rather than the free carboxy group present in R¹; and R and Rʹ are either each hydrogen or together represent the third bond of a carbon-carbon triple bond; and where appropriate thereafter, in either order, reducing the double bond or bonds in the ring of the Diels Alder adduct and/or converting the group Y to the group R¹. The compounds prepared by this process are of value as intermediates for the prepara­tion of biologically active compounds.

  一种制备式(I)化合物的工艺 其中 X 和 Xʹ 各自代表氢或共同代表桥基 -CH₂-、-CH₂-CH₂- 或 -O-；R¹ 是 6-羧基己-2-烯基或其修饰基团，其中该基团通过以下一种或两种以上的适当组合而改变：(a) 改变双键的位置，但在改性基团中，双键不在相对于环的α-β位置上； (b) 减少双键； (c) 通过减少一个或两个亚甲基或增加一至六个亚甲基来改变链长；(d) 用一个氧原子或硫原子分别取代一个或两个亚甲基，但条件是在修饰后的基团中， 没有一个氧原子或硫原子相对于双键碳原子或羧基或其衍生物处于α位，并且任何 一对氧原子和/或硫原子之间至少有两个碳原子相隔；(e) 形成羧基的酰胺、酯或盐衍生物； R² 是脂肪族烃基或直接或通过氧原子或硫原子被芳香族取代的脂肪族烃基；和 R³、R⁴、R⁵ 和 R⁶ 分别是氢，或 R³ 和 R⁴ 一起和/或 R⁵ 和 R⁶ 一起代表碳-碳双键的第二个键；包括在式 (II) 的二烯和式 (III) 的亲二烯之间进行 Diels Alder 反应 其中X、Xʹ和R²与(I)的定义相同；Y是R¹或其前体，其中存在双键和/或末端基团的形式不同，或者是游离的羧基而不是R¹中存在的羧基衍生物，或者是羧基衍生物而不是R¹中存在的游离羧基；R和Rʹ或者各自为氢，或者共同代表碳-碳三键的第三个键；此后，在适当的情况下，按照任一顺序，还原Diels Alder加合物环中的双键和/或将基团Y转化为基团R¹。该工艺制备的化合物具有作为中间体制备生物活性化合物的价值。
• Thromboxane antagonists for use in the treatment of hormone-dependent neoplasias
  申请人：NATIONAL RESEARCH DEVELOPMENT CORPORATION

  公开号：EP0336522A2

  公开（公告）日：1989-10-11

  Compounds having thromboxane antagonist activity are of use in the treatment of hormone-dependent neoplasias, for example oestrogen-dependent neoplasias.

  具有血栓素拮抗剂活性的化合物可用于治疗激素依赖性肿瘤，例如雌激素依赖性肿瘤。