1,4-二恶英-2-甲酰氯，5,6-二氢-3-甲基-（9CI） | 139035-98-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶英
• 中文名称: 1,4-二恶英-2-甲酰氯，5,6-二氢-3-甲基-（9CI）
• 英文名称: 3-Methyl-5,6-dihydro-[1,4]dioxine-2-carbonyl chloride
• 英文别名: 3-Methyl-5,6-dihydro-1,4-dioxine-2-carbonyl chloride；6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl chloride
• CAS: 139035-98-6
• 化学式: C₆H₇ClO₃
• 分子量: 162.573
• InChiKey: YRCPZOUUMMXJBR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  间氨基苯甲腈 、 1,4-二恶英-2-甲酰氯，5,6-二氢-3-甲基-（9CI） 以 乙醚 为溶剂， 反应 2.0h， 生成 3-Methyl-5,6-dihydro-[1,4]dioxine-2-carboxylic acid (3-cyano-phenyl)-amide
  参考文献：
  名称：

  Synthesis and Antifungal Activity of 5,6-Dihydro-3- methyl-1,4-dioxin-2-carboxamides

  摘要：

  Seven N-aryl-5,6-dihydro-3-methyl-1,4-dioxin-2-carboxamides were prepared as potential fungicides. The fungicidal activity of the dioxincarboxamides was evaluated against bean rust, a major disease of cereal crops. Structure-activity relationships for the screened compounds are discussed. The fungicidal activity of the dioxincarboxamides is correlated with that of the structurally similar commercial fungicide, carboxin.

  DOI：

  10.1021/jf970960d
• 作为产物：
  描述：

  2,2,2-三氟-1-(3-甲基-5,6-二氢-1,4-二恶英-2-基)乙酮 在 氢氧化钾 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 8.5h， 生成 1,4-二恶英-2-甲酰氯，5,6-二氢-3-甲基-（9CI）
  参考文献：
  名称：

  Synthesis and Antifungal Activity of 5,6-Dihydro-3- methyl-1,4-dioxin-2-carboxamides

  摘要：

  Seven N-aryl-5,6-dihydro-3-methyl-1,4-dioxin-2-carboxamides were prepared as potential fungicides. The fungicidal activity of the dioxincarboxamides was evaluated against bean rust, a major disease of cereal crops. Structure-activity relationships for the screened compounds are discussed. The fungicidal activity of the dioxincarboxamides is correlated with that of the structurally similar commercial fungicide, carboxin.

  DOI：

  10.1021/jf970960d

文献信息

• Discovery of N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)isonicatinamide, ML293, as a novel, selective and brain penetrant positive allosteric modulator of the muscarinic 4 (M4) receptor
  作者：James M. Salovich、Paige N. Vinson、Douglas J. Sheffler、Atin Lamsal、Thomas J. Utley、Anna L. Blobaum、Thomas M. Bridges、Uyen Le、Carrie K. Jones、Michael R. Wood、J. Scott Daniels、P. Jeffrey Conn、Colleen M. Niswender、Craig W. Lindsley、Corey R. Hopkins

  DOI：10.1016/j.bmcl.2012.05.109

  日期：2012.8

  Herein we describe the discovery and development of a novel class of M-4 positive allosteric modulators, culminating in the discovery of ML293. ML293 exhibited modest potency at the human M4 receptor (EC50 = 1.3 mu M) and excellent efficacy as noted by the 14.6-fold leftward shift of the agonist concentration-response curve. ML293 was also selective versus the other muscarinic subtypes and displayed excellent in vivo PK properties in rat with low IV clearance (11.6 mL/min/kg) and excellent brain exposure (PO PBL, 10 mg/kg at 1 h, [Brain] = 10.3 mu M, B: P = 0.85). (C) 2012 Elsevier Ltd. All rights reserved.