4,6-二羟基间苯二甲酸二甲酯 | 52959-29-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4,6-二羟基间苯二甲酸二甲酯
• 英文名称: Diethyl-4,6-dihydroxyisophthalat
• 英文别名: 4,6-dihydroxy-isophthalic acid diethyl ester；4,6-Dihydroxy-isophthalsaeure-diaethylester；Diethyl 4,6-dihydroxyisophthalate；diethyl 4,6-dihydroxybenzene-1,3-dicarboxylate
• CAS: 52959-29-2
• 化学式: C₁₂H₁₄O₆
• 分子量: 254.24
• InChiKey: XPPJTSRLQZGQFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  93.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,6-二羟基间苯二甲酸二甲酯 在 盐酸 、 锂硼氢 、 硫酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 20.75h， 生成 4,6,17-Trioxa-12-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8-trien-11-one
  参考文献：
  名称：

  Benzoxazinones as potent positive allosteric AMPA receptor modulators: Part I

  摘要：

  AMPA receptors (AMPARs) are an increasingly important therapeutic target in the CNS. Aniracetam, the first identified potentiator of AMPARs, led to the rigid and more potent CX614. This lead molecule was optimized in order to increase affinity towards the AMPA receptor. The substitution of the dioxine with a benzoxazinone ring system increased the activity and allowed further investigation of the sidechain SAR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.026
• 作为产物：
  描述：

  乙醇 、 4,6-二羟基间苯二甲酸 在 氯化亚砜 作用下， 反应 8.0h， 以69%的产率得到4,6-二羟基间苯二甲酸二甲酯
  参考文献：
  名称：

  Benzoxazinones as potent positive allosteric AMPA receptor modulators: Part I

  摘要：

  AMPA receptors (AMPARs) are an increasingly important therapeutic target in the CNS. Aniracetam, the first identified potentiator of AMPARs, led to the rigid and more potent CX614. This lead molecule was optimized in order to increase affinity towards the AMPA receptor. The substitution of the dioxine with a benzoxazinone ring system increased the activity and allowed further investigation of the sidechain SAR. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.026

文献信息

• 106. Studies in chelation. Part VI. Hydroxy-derivatives of acetylnaphthalenes, benzonitrile, and carboxylic esters
  作者：Wilson Baker、G. N. Carruthers

  DOI：10.1039/jr9370000479

  日期：——
• Madeja-Kotkowska,Z., Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1974, vol. 22, p. 365 - 375
  作者：Madeja-Kotkowska,Z.

  DOI：——

  日期：——
• Errera, Chemische Berichte, 1899, vol. 32, p. 2793
  作者：Errera

  DOI：——

  日期：——
• Benzoxazinones as potent positive allosteric AMPA receptor modulators: Part I
  作者：Rudolf Mueller、Yong-Xin Li、Aidan Hampson、Sheng Zhong、Clayton Harris、Christopher Marrs、Stanislaw Rachwal、Jolanta Ulas、Lena Nielsson、Gary Rogers

  DOI：10.1016/j.bmcl.2011.05.026

  日期：2011.7

  AMPA receptors (AMPARs) are an increasingly important therapeutic target in the CNS. Aniracetam, the first identified potentiator of AMPARs, led to the rigid and more potent CX614. This lead molecule was optimized in order to increase affinity towards the AMPA receptor. The substitution of the dioxine with a benzoxazinone ring system increased the activity and allowed further investigation of the sidechain SAR. (C) 2011 Elsevier Ltd. All rights reserved.