4-(2-chlorophenyl)-2,4-diketo-butanoic acid methyl ester | 451485-68-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(2-chlorophenyl)-2,4-diketo-butanoic acid methyl ester
• 英文别名: 4-(2-chlorophenyl)-2,4-dioxo-butanoic acid methyl ester；4-(2-chlorophenyl)-2,4-dioxo-butyric acid methyl ester；methyl 4-(2-chlorophenyl)-2,4-dioxobutyrate；Methyl 4-(2-chlorophenyl)-2,4-dioxobutanoate
• CAS: 451485-68-0
• 化学式: C₁₁H₉ClO₄
• mdl: MFCD03001316
• 分子量: 240.643
• InChiKey: GNKBFLQRYZPLOA-UHFFFAOYSA-N

物化性质

• 熔点：
  78-80°C
• 沸点：
  343.4±22.0 °C(Predicted)
• 密度：
  1.314±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.181
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  4-(2-chlorophenyl)-2,4-diketo-butanoic acid methyl ester 在 hydrazine hydrate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以78%的产率得到5-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid hydrazide
  参考文献：
  名称：

  Synthesis of spiro-fused (C5)-pyrazolino-(C6)-triazinones, a new heterocyclic system

  摘要：

  Reaction of 4-hydrazinoquinazoline with 2,4-diketoesters gives the corresponding 3-acylmethyl-2H[1,2,4]triazino[2,3-c]quinazolin-2-ones in a one-step procedure via cyclocondensation-Dimroth-like rearrangement. Spectroscopic studies as well as X-ray analysis reveal that the obtained triazinoquinazolines exist in their ketoimine tautomeric form. Treatment of these compounds with hydrazine hydrate affords 3'-(2-aminophenyl)-3-(het)aryl-spiro[pyrazoline-5,6'(1'H)-1,2,4-triazin]-5'(4'H)-ones or 5-(het)arylpyrazole-3-carboxylic acid hydrazides depending on the reaction conditions. The structure of the spiro-heterocycles was elucidated by means of single-crystal X-ray analysis and confirmed by spectroscopic investigations. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.05.091
• 作为产物：
  描述：

  草酸二甲酯 、 邻氯苯乙酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 4-(2-chlorophenyl)-2,4-diketo-butanoic acid methyl ester
  参考文献：
  名称：

  A CRYSTAL OF A CASPASE INHIBITOR

  摘要：

  本文披露了一种caspase抑制剂的晶体结构，更具体地是一种(S)-3-((S)-2-(5-(2-氯苯基)异噁唑-3-甲酰胺)丙酰胺)-4-氧代-5-(2,3,5,6-四氟苯氧基)戊酸的晶体结构，以及其制备方法，晶体聚合物，药物组合物及其用途。本文披露的式(I)的化合物A表现出高晶体结构稳定性，低吸湿性，并且在具有相对较高的药用价值的同时，具有有利的物理性质，安全性和代谢稳定性。

  公开号：

  US20210002235A1

文献信息

• HETEROCYCLIC COMPOUND AND p27Kip1 DEGRADATION INHIBITOR
  申请人：Uchida Hiroshi

  公开号：US20130079306A1

  公开（公告）日：2013-03-28

  A novel heterocyclic compound or a salt thereof useful for selectively inhibiting the degradation of p27 Kip1 is provided. The compound or the salt thereof is represented by the following formula (1): wherein A represents an alkyl group, a cycloalkyl group, an aryl group or a heterocyclic group, the group A may have a substituent; the ring B represents a 5- to 8-membered monocyclic heterocyclic ring or a condensed ring containing the monocyclic heterocyclic ring, the ring B may have a substituent; the ring C represents an aromatic ring, the ring C may have a substituent; L represents a linker comprising a main chain having 3 to 5 atoms selected from the group consisting of a carbon atom, a nitrogen atom, an oxygen atom and a sulfur atom, wherein at least one atom in the main chain is a hetero atom selected from the group consisting of a nitrogen atom, an oxygen atom and a sulfur atom, the linker L may have a substituent; and n is 0 or 1.

  提供了一种新型杂环化合物或其盐，用于选择性地抑制p27Kip1的降解。该化合物或其盐由以下式（1）表示：其中A代表烷基、环烷基、芳基或杂环基，基团A可能有取代基；环B代表5至8成员的单环杂环环或包含该单环杂环环的缩合环，环B可能有取代基；环C代表芳香环，环C可能有取代基；L代表包含3至5个原子的主链的连接物，所述原子选自碳原子、氮原子、氧原子和硫原子组成的群，其中主链中的至少一个原子是选自氮原子、氧原子和硫原子组成的杂原子，连接物L可能有取代基；n为0或1。
• Heterocyclic compound and p27Kip1 degradation inhibitor
  申请人：Uchida Hiroshi

  公开号：US09200008B2

  公开（公告）日：2015-12-01

  A novel heterocyclic compound or a salt thereof useful for selectively inhibiting the degradation of p27Kip1 is provided. The compound or the salt thereof is represented by the following formula (1): wherein A represents an alkyl group, a cycloalkyl group, an aryl group or a heterocyclic group, the group A may have a substituent; the ring B represents a 5- to 8-membered monocyclic heterocyclic ring or a condensed ring containing the monocyclic heterocyclic ring, the ring B may have a substituent; the ring C represents an aromatic ring, the ring C may have a substituent; L represents a linker comprising a main chain having 3 to 5 atoms selected from the group consisting of a carbon atom, a nitrogen atom, an oxygen atom and a sulfur atom, wherein at least one atom in the main chain is a hetero atom selected from the group consisting of a nitrogen atom, an oxygen atom and a sulfur atom, the linker L may have a substituent; and n is 0 or 1.

  提供了一种新的杂环化合物或其盐，用于选择性地抑制p27Kip1的降解。该化合物或其盐由以下式子(1)表示：其中，A表示烷基、环烷基、芳基或杂环基，基团A可以有取代基；环B表示5-至8-成员的单环杂环或含有单环杂环的紧缩环，环B可以有取代基；环C表示芳环，环C可以有取代基；L表示链连接物，包括由碳、氮、氧和硫原子中选择的3至5个原子构成的主链，其中主链中的至少一个原子是选择自氮、氧和硫原子的杂原子，链连接物L可以有取代基；n为0或1。
• MODULATORS OF LXR
  申请人：Busch Brett B

  公开号：US20100331295A1

  公开（公告）日：2010-12-30

  Compounds of the invention, such as compounds of Formulae Ia, Ib, Ic, or Id and pharmaceutically acceptable salts, isomers, and prodrugs thereof, which are useful as modulators of the activity of liver X receptors, where R1, R2, R21, R3, and G are defined herein. Pharmaceutical compositions containing the compounds and methods of using the compounds are also disclosed.

  本发明的化合物，例如式Ia、Ib、Ic或Id的化合物及其药学上可接受的盐、异构体和前药，对于肝X受体活性的调节剂具有有用性，其中R1、R2、R21、R3和G在此定义。本发明还揭示了含有该化合物的药物组合物和使用该化合物的方法。
• METHOD FOR PREPARING CASPASE INHIBITOR
  申请人：Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

  公开号：EP3766873A1

  公开（公告）日：2021-01-20

  Disclosed herein a crystal structure of a caspase inhibitor, and more specifically a crystal structure of an (S)-3-((S)-2-(5-(2-chlorophenyl)isoxazole-3-formylamide)proponamide)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)valeric acid, a preparation method therefor, a crystal polymer, a pharmaceutical composition and uses thereof. The compound A of formula (I) disclosed herein exhibits high crystal structure stability, low hygroscopicity, and advantageously shows physical properties, safety and metabolic stability while having relatively high pharmaceutical value.

  本文公开了一种caspase抑制剂的晶体结构，更具体地说，公开了一种(S)-3-((S)-2-(5-(2-氯苯基)异恶唑-3-甲酰胺)丙酰胺)-4-氧代-5-(2,3,5,6-四氟苯氧基)戊酸的晶体结构、其制备方法、晶体聚合物、药物组合物及其用途。本发明所公开的式(I)化合物 A 具有晶体结构稳定性高、吸湿性低的特点，在具有较高药用价值的同时，还具有物理性质、安全性和代谢稳定性等优点。
• Crystal of a caspase inhibitor
  申请人：Chia Tai Tianqing Pharmaceutical Group Co., Ltd.

  公开号：US11091450B2

  公开（公告）日：2021-08-17

  Disclosed herein a crystal structure of a caspase inhibitor, and more specifically a crystal structure of an (S)-3-((S)-2-(5-(2-chlorophenyl)isoxazole-3-formylamide)proponamide)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)valeric acid, a preparation method therefor, a crystal polymer, a pharmaceutical composition and uses thereof. The compound A of formula (I) disclosed herein exhibits high crystal structure stability, low hygroscopicity, and advantageously shows physical properties, safety and metabolic stability while having relatively high pharmaceutical value.

  本文公开了一种caspase抑制剂的晶体结构，更具体地说，公开了一种(S)-3-((S)-2-(5-(2-氯苯基)异恶唑-3-甲酰胺)丙酰胺)-4-氧代-5-(2,3,5,6-四氟苯氧基)戊酸的晶体结构、其制备方法、晶体聚合物、药物组合物及其用途。本发明所公开的式(I)化合物 A 具有晶体结构稳定性高、吸湿性低的特点，在具有较高药用价值的同时，还具有物理性质、安全性和代谢稳定性等优点。