3-(1,3-二恶烷-2-基)苯甲醛 | 169339-42-8

• 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: 3-(1,3-二恶烷-2-基)苯甲醛
• 英文名称: 2-(3-formylphenyl)-1,3-dioxane
• 英文别名: 3-(1,3-Dioxan-2-yl)benzaldehyde
• CAS: 169339-42-8
• 化学式: C₁₁H₁₂O₃
• mdl: MFCD07700184
• 分子量: 192.214
• InChiKey: FZSFOZVMUJVWRM-UHFFFAOYSA-N

物化性质

• 沸点：
  322.2±37.0 °C(Predicted)
• 密度：
  1.169±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099

反应信息

• 作为反应物：
  描述：

  3-(1,3-二恶烷-2-基)苯甲醛 在 硫酸 作用下， 以 甲醇 、 水 为溶剂， 生成 3-(6-oxo-6,7,8,9-tetrahydro-2,7,9a-triaza-benzo[cd]azulen-1-yl)-benzaldehyde
  参考文献：
  名称：

  Tricyclic inhibitors of poly(ADP-ribose) polymerases

  摘要：

  以下化学式显示的化合物是聚(ADP-核糖基)转移酶抑制剂：这些化合物在治疗癌症和改善中风、头部创伤和神经退行性疾病的疗效方面非常有用。

  公开号：

  US06548494B1
• 作为产物：
  描述：

  2-(3-溴苯基)-1,3-二恶烷 、 N,N-二甲基甲酰胺 在 正丁基锂 作用下， 生成 3-(1,3-二恶烷-2-基)苯甲醛
  参考文献：
  名称：

  A Novel Approach to Dual-Acting Thromboxane Receptor Antagonist/Synthase Inhibitors Based on the Link of 1,3-Dioxane-Thromboxane Receptor Antagonists and -Thromboxane Synthase Inhibitors

  摘要：

  A new class of dual-acting racemic thromboxane receptor antagonist/thromboxane synthase inhibitors is reported, based on the novel approach of linking the known thromboxane synthase inhibitors (TXSI) dazoxiben (2) or isbogrel(11) (separately) to thromboxane receptor antagonists (TXRA) from the 1,3-dioxane series, such as ICI 192605 (10). Dual activity was observed in vitro with inhibition of human microsomal thromboxane synthase in the range IC50 = 0.01-1.0 mu M and receptor antagonist activity by inhibition of U46619-induced human platelet aggregation in the range pA(2) = 5.5-7.0. The in vitro results also showed that very large groups could be tolerated at the selected substitution positions of the TXRA and TXSI components. Oral activity was observed in ex vivo tests in both rats and dogs at a dose of 10 mg/kg. Thus, (E)-7-[4-[[4-[(2SR,4SR,5RS)-5-[(Z)-5-carboxypent-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]benzyl]oxy]phenyl]-7-(3-pyridyl)hept-6-enoic acid (110) was both an antagonist (pA(2) = 6.7) and a synthase inhibitor (IC50 = 0.02 mu M). On oral dosing (10 mg/kg) to rats and dogs, 110 showed significant TXRA activity [concentration ratio >64 (rat, 3 h) and >59 +/- 11.3 (dog, 2 h) vs ex vivo U46619-induced platelet aggregation]. Inhibition of thromboxane synthase at the respective time points in these experiments was 81 +/- 4.4% (rat) and 69 +/- 4.8% (dog).

  DOI：

  10.1021/jm00010a005

文献信息

• Rapid Cyclic Acetal and Cyclic Ketal Synthesis Assisted by a Rotary Evaporator
  作者：Fuyao Jiang、Yinzhe Chen、Qian Zhang、Weiding Wang

  DOI：10.1055/a-2293-3243

  日期：——

  Herein, we present a rapid and efficient method for synthesizing cyclic acetals and ketals utilizing a rotary evaporator. Unlike the conventional Dean–Stark dehydration process, which typically demands extended reaction times and copious amounts of organic solvents, our approach affords the synthesis of cyclic acetals and ketals with varying ring sizes in 30 min while using minimal quantities of dimethyl

  在此，我们提出了一种利用旋转蒸发器快速有效地合成环状缩醛和缩酮的方法。与通常需要延长反应时间和大量有机溶剂的传统迪安-斯塔克脱水工艺不同，我们的方法可以在 30 分钟内合成具有不同环尺寸的环状缩醛和缩酮，同时使用最少量的二甲亚砜作为溶剂。该创新方案具有产量高、反应速度快、操作简单、底物适用性广等特点。
• TRICYCLIC INHIBITORS OF POLY(ADP-RIBOSE) POLYMERASES
  申请人：AGOURON PHARMACEUTICALS, INC.

  公开号：EP1208104A2

  公开（公告）日：2002-05-29
• US6548494B1
  申请人：——

  公开号：US6548494B1

  公开（公告）日：2003-04-15
• [EN] TRICYCLIC INHIBITORS OF POLY(ADP-RIBOSE) POLYMERASES<br/>[FR] INHIBITEURS TRICYCLIQUES DE POLY(ADP-RIBOSE) POLYMERASES
  申请人：AGOURON PHARMA

  公开号：WO2001016136A2

  公开（公告）日：2001-03-08

  Compounds of the formula (I) are poly(ADP-ribosyl)transferase inhibitors. Such compounds are useful as therapeutics in treating cancers and in ameliorating the effects of stroke, head trauma, and neurodegenerative disease.
• Tricyclic inhibitors of poly(ADP-ribose) polymerases
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：US06548494B1

  公开（公告）日：2003-04-15

  Compounds of the formula shown below are poly(ADP-ribosyl)transferase inhibitors: Such compounds are useful as therapeutics in treating cancers and in ameliorating the effects of stroke, head trauma, and neurodegenerative disease.

  以下化学式显示的化合物是聚(ADP-核糖基)转移酶抑制剂：这些化合物在治疗癌症和改善中风、头部创伤和神经退行性疾病的疗效方面非常有用。