acetoacetic acid-(3-chloropropyl)ester | 100304-79-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: acetoacetic acid-(3-chloropropyl)ester
• 英文别名: 3-chloropropyl 2-acetylacetate；3-chloropropyl acetoacetate；Butanoic acid, 3-oxo-, 3-chloropropyl ester；3-chloropropyl 3-oxobutanoate
• CAS: 100304-79-8
• 化学式: C₇H₁₁ClO₃
• 分子量: 178.616
• InChiKey: PRMNESORVLFXBR-UHFFFAOYSA-N

物化性质

• 沸点：
  118-119.5 °C(Press: 5 Torr)
• 密度：
  1.1052 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  acetoacetic acid-(3-chloropropyl)ester 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 sodium iodide 作用下， 以 丙酮 、 苯 为溶剂， 反应 32.0h， 生成 α-acetyl-δ-valerolactone
  参考文献：
  名称：

  α-乙酰内酯的合成；通过尝试直接环闭合获得 14 元双内酯

  摘要：

  α-乙酰内酯可通过向山-克莱森反应获得。通过 4-碘丁基乙酰乙酸酯的分子内烷基化或 2-烯丙基-3-氧代丁酸烯丙酯的烯烃复分解，尝试直接 7 元环闭合，仅提供二聚体 14 元环产物而不是预期的己内酯。

  DOI：

  10.1055/s-2002-31907
• 作为产物：
  描述：

  5-(1-羟基乙亚基)-2,2-二甲基-1,3-二氧杂环己-4,6-二酮 生成 acetoacetic acid-(3-chloropropyl)ester
  参考文献：
  名称：

  POINDEXTER, GRAHAM;TEMPLE, DAVIS L. (JR)

  摘要：

  DOI：

文献信息

• 1,4-dihydropyridine derivatives
  申请人：Heumann Pharma GmbH & Co.

  公开号：US04757080A1

  公开（公告）日：1988-07-12

  New compounds which act on the cardiac circulation and correspond to the general formula ##STR1## and may be used for the treatment of cardiac diseases, in certain forms of hypertension and in diseases of arterial occlusion are described. Methods of preparation for these compounds and medicaments containing these compounds are also described.

  描述了对心脏循环起作用并符合一般公式##STR1##的新化合物，可用于治疗心脏疾病、某些形式的高血压和动脉闭塞疾病。还描述了这些化合物的制备方法和含有这些化合物的药物。
• Dihydro-3,5-dicarboxylates
  申请人：Bristol-Myers Company

  公开号：US04814455A1

  公开（公告）日：1989-03-21

  A series of compounds of the 1,4-dihydropyridine class with a 3-carboxylate group linked to an alkyleneaminoalkylene heteroatom have been prepared possessing the general formula ##STR1## wherein R.sup.2, R.sup.5 and R.sup.6 are independently selected from lower (C.sub.1-4)alkyl, hydroxy-lower-alkylene, lower alkoxy-lower-alkylene, lower alkylamino-lower-alkylene or lower dialkyl-amino-lower-alkylene; R.sup.7 is selected from hydrogen, lower alkyl, phenyl-lower-alkylene, or phenylthio-lower-alkylene; n is the integer 2 or 3; X is a chemical bond, --O--, --S--, ##STR2## or --NR.sup.9 -- wherein R.sup.9 is hydrogen, lower alkyl, phenyl, or phenyl-lower-alkylene with the proviso that when X is a chemical bond, Z is a 3-indolyl ring; and Z is selected from the group consisting of phenyl substituted with 1 to 3 substituents independently chosen from among hydrogen, lower alkyl, or lower alkoxy, phenyl-lower-alkylene, or 3-indolyl. Compounds of this series possess calcium channel blocking properties, afford protection against ischemia and inhibit aggregation of blood platelets.

  一系列1,4-二氢吡啶类化合物已经制备，其具有通式##STR1##其中，R.sup.2、R.sup.5和R.sup.6分别从较低的（C.sub.1-4）烷基、羟基-较低烷基、较低烷氧基-较低烷基、较低烷基氨基-较低烷基或较低二烷基氨基-较低烷基中独立选择；R.sup.7从氢、较低烷基、苯-较低烷基或苯硫-较低烷基中选择；n为整数2或3；X为化学键、-O-、-S-、##STR2##或-NR.sup.9-，其中R.sup.9为氢、较低烷基、苯或苯-较低烷基，但当X为化学键时，Z为3-吲哚基环；Z从苯基被1至3个独立选择的取代基中选择，所述取代基为氢、较低烷基或较低烷氧基、苯-较低烷基或3-吲哚基。该系列化合物具有钙通道阻滞性能，可提供缺血保护并抑制血小板聚集。
• Dihydropyridin-3,5-dicarboxylates incorporating aryloxypropanolamine
  申请人：Bristol-Myers Company

  公开号：US04994476A1

  公开（公告）日：1991-02-19

  A series of compounds useful in treating cardiovascular disorders due to the combined expression of both .beta.-block and calcium-block activity by these agents. This useful combination of actions is effected by a novel combination of structural subunits forming these compounds. Essentially, .beta.-blocking aryloxypropanolamine moieties are attached via their aryl ring or amino nitrogen at one of the carboxylate groups of calcium-blocking 4-aryl-1,4-dihydropyridine-3,5-dicarboxylates. These compounds are prepared from new 4-aryl-1,4-dihydropyridine intermediate compounds.

  一系列化合物可用于治疗心血管疾病，因为这些药物通过结构亚基的新颖组合表现出β-阻滞和钙通道阻滞活性的联合表达。基本上，β-阻滞的芳氧丙胺酰胺基团通过其芳基环或氨基氮附着在钙通道阻滞的4-芳基-1,4-二氢吡啶-3,5-二羧酸酯的羧酸基之一上，从而实现了这种有用的作用组合。这些化合物是从新的4-芳基-1,4-二氢吡啶中间体化合物制备而来的。
• Pharmaceutically useful dihydropyridinyldicarboxylate amides and esters
  申请人：Bristol-Myers Company

  公开号：US04755512A1

  公开（公告）日：1988-07-05

  A series of 1,4-dihydropyridin-3,5-yl dicarboxylic acid amides and esters incorporating an arylpiperazinylalkyl moiety have been prepared possessing the general formula ##STR1## wherein R.sup.4 is cycloalkyl, aryl or hetaryl, generally with electronwithdrawing substituents; R.sup.2 and R.sup.6 are lower alkyl, alkanol, alkoxyalkyl, or alkylaminoalkyl; R.sup.5 is R.sup.2 or arylpiperazinylalkyl; X is 0 or NH; Y is lower alkylene, alkoxyalkylene, alkylaminoalkylene; and Z is phenyl, substituted phenyl, pyridinyl, substituted pyridinyl, or pyrimidinyl. Compounds of this series demonstrate activity as calcium and alphaadrenergic blockers in in vitro testing and antihypertensive, antiischemic, and platelet function inhibiting actions in in vivo screens.

  一系列包含芳基哌嗪烷基的1,4-二氢吡啶-3,5-二羧酸酰胺和酯已经合成，其通用式为##STR1##其中R.sup.4为环烷基、芳基或杂芳基，通常带有电子吸引基团；R.sup.2和R.sup.6为低级烷基、烷醇、烷氧基烷基或烷基氨基烷基；R.sup.5为R.sup.2或芳基哌嗪烷基；X为0或NH；Y为低级烷基、烷氧基烷基、烷基氨基烷基；Z为苯基、取代苯基、吡啶基、取代吡啶基或嘧啶基。该系列化合物在体外测试中表现出钙和α肾上腺素受体阻滞剂的活性，并在体内筛选中表现出抗高血压、抗缺血和抑制血小板功能的作用。
• 1,4-Dihydropyridine-3,5-dicarboxylates incorporating an alkyleneaminoalkylene-heteroatom moiety
  申请人：Bristol-Myers Squibb Company

  公开号：EP0247345A2

  公开（公告）日：1987-12-02

  The present invention concerns the heterocyclic carbon compounds of the 1,4-dihydropyridine class with a 3-carboxylate group linked to an alkyleneaminoalkylene-heteroatom group moiety. These compounds possess bio-affecting properties.

  本发明涉及 1,4-二氢吡啶类杂环碳化合物，其 3-羧酸基与亚烷基氨基烷基异原子团相连。这些化合物具有生物影响特性。