isobutyric acid 3-isobutyrylamino-4-methyl-phenyl ester | 1236218-23-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: isobutyric acid 3-isobutyrylamino-4-methyl-phenyl ester
• 英文别名: [4-Methyl-3-(2-methylpropanoylamino)phenyl] 2-methylpropanoate
• CAS: 1236218-23-7
• 化学式: C₁₅H₂₁NO₃
• 分子量: 263.337
• InChiKey: CVKGITOTLZOJPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	2-isobutyrylamino-4-isobutyryloxy-benzoic acid	1236218-26-0	C15H19NO5	293.32

反应信息

• 作为反应物：
  描述：

  isobutyric acid 3-isobutyrylamino-4-methyl-phenyl ester 在 potassium permanganate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 23.0h， 生成 2-isobutyrylamino-4-isobutyryloxy-benzoic acid
  参考文献：
  名称：

  Quinazolinone Derivatives Useful as Vanilloid Antagonists

  摘要：

  本文描述了一种4-(7-羟基-2-异丙基-4-氧代-4H-喹唑啉-3-基)-苯甲腈的新多晶型式I(B)，以及其制备方法。此外，本文还提供了一种制备具有式I中所给符号所表示含义的药物活性喹唑啉酮化合物的过程或方法，该过程包括将式II的化合物与式III的苯胺化合物在同时或顺序缩合和环化条件下反应，其中R4*为R1*—C(═O)—，其中R1*独立地选自于式I化合物所定义的R1的含义组，使得R1*和R1相同或不同，或R4*特别为H，而R1和R3、R5和R6如式I中所定义，或其盐。本文还声明和揭示了进一步的反应和相关实施方式。

  公开号：

  US20100197705A1
• 作为产物：
  描述：

  3-氨基-4-甲基苯酚 、 异丁酰氯 在 N-甲基吗啉 作用下， 以 四氢呋喃 为溶剂， 反应 3.17h， 生成 isobutyric acid 3-isobutyrylamino-4-methyl-phenyl ester
  参考文献：
  名称：

  Quinazolinone Derivatives Useful as Vanilloid Antagonists

  摘要：

  本文描述了一种4-(7-羟基-2-异丙基-4-氧代-4H-喹唑啉-3-基)-苯甲腈的新多晶型式I(B)，以及其制备方法。此外，本文还提供了一种制备具有式I中所给符号所表示含义的药物活性喹唑啉酮化合物的过程或方法，该过程包括将式II的化合物与式III的苯胺化合物在同时或顺序缩合和环化条件下反应，其中R4*为R1*—C(═O)—，其中R1*独立地选自于式I化合物所定义的R1的含义组，使得R1*和R1相同或不同，或R4*特别为H，而R1和R3、R5和R6如式I中所定义，或其盐。本文还声明和揭示了进一步的反应和相关实施方式。

  公开号：

  US20100197705A1

文献信息

• QUINAZOLINONE DERIVATIVES USEFUL AS VANILLOID ANTAGONISTS
  申请人：Chen Weichun

  公开号：US20130060029A1

  公开（公告）日：2013-03-07

  There is described a process for the manufacture of compounds of the formula I said process comprising reacting a compound of the formula II as described herein, or a salt thereof, under simultaneous or sequential condensation and cyclisation conditions with an aniline compound of the formula III, wherein R 2 and m are as defined for a compound of the formula I. Further reactions and related embodiments are also claimed and disclosed.

  本文描述了一种制造公式I化合物的过程，该过程包括以本文中所描述的公式II化合物或其盐为反应物，在同时或顺序缩合和环化条件下与公式III的苯胺化合物反应，其中R2和m的定义与公式I的化合物相同。同时，还声明和揭示了其他反应和相关实施方案。
• US8349852B2
  申请人：——

  公开号：US8349852B2

  公开（公告）日：2013-01-08
• [EN] QUINAZOLINONE DERIVATIVES USEFUL AS VANILLOID ANTAGONISTS<br/>[FR] DÉRIVÉS DE QUINAZOLINONE UTILES COMME ANTAGONISTES VANILLOÏDES
  申请人：NOVARTIS AG

  公开号：WO2010084050A2

  公开（公告）日：2010-07-29

  There is described a new polymorphic form of 4-(7-Hydroxy-2-isopropyl-4-oxo-4H-quinazolin- 3-yl)-benzonitrile having structural formula I(B) and to a method of preparing it. There is further a process or method for the manufacture of a pharmaceutically active quinazolinone compounds of the formula (I), wherein the symbols have the meanings given in the description, said process comprising reacting a compound of the formula (II), wherein R4* is R1*-C(=O)- wherein R1* is independently selected from the group of meanings of R1 as defined for a compound of the formula (I) so that R1* and R1 are identical to or different from each other, or R4*is especially H, and R1 and R3, R5 and R6 are as defined for a compound of the formula (I), or a salt thereof, under simultaneous or sequential condensation and cyclisation conditions with an aniline compound of the formula (III), wherein R2 and m are as defined for a compound of the formula (I). Further reactions and related embodiments are also claimed and disclosed.
• Quinazolinone Derivatives Useful as Vanilloid Antagonists
  申请人：Chen Weichun

  公开号：US20100197705A1

  公开（公告）日：2010-08-05

  There is described a new polymorphic form of 4-(7-Hydroxy-2-isopropyl-4-oxo-4H-quinazolin-3-yl)-benzonitrile having structural formula I(B) and to a method of preparing it. There is further a process or method for the manufacture of a pharmaceutically active quinazolinone compounds of the formula I wherein the symbols have the meanings given in the description, said process comprising reacting a compound of the formula II, wherein R 4 * is R 1 *—C(═O)— wherein R 1 * is independently selected from the group of meanings of R 1 as defined for a compound of the formula I so that R 1 * and R 1 are identical to or different from each other, or R 4 * is especially H, and R 1 and R 3 , R 5 and R 6 are as defined for a compound of the formula I, or a salt thereof, under simultaneous or sequential condensation and cyclisation conditions with an aniline compound of the formula III, wherein R 2 and m are as defined for a compound of the formula I. Further reactions and related embodiments are also claimed and disclosed.

  本文描述了一种4-(7-羟基-2-异丙基-4-氧代-4H-喹唑啉-3-基)-苯甲腈的新多晶型式I(B)，以及其制备方法。此外，本文还提供了一种制备具有式I中所给符号所表示含义的药物活性喹唑啉酮化合物的过程或方法，该过程包括将式II的化合物与式III的苯胺化合物在同时或顺序缩合和环化条件下反应，其中R4*为R1*—C(═O)—，其中R1*独立地选自于式I化合物所定义的R1的含义组，使得R1*和R1相同或不同，或R4*特别为H，而R1和R3、R5和R6如式I中所定义，或其盐。本文还声明和揭示了进一步的反应和相关实施方式。