(6-methyl-1-benzofuran-3-yl)acetic acid methyl ester | 882589-12-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: (6-methyl-1-benzofuran-3-yl)acetic acid methyl ester
• 英文别名: 3-Benzofuranacetic acid, 6-methyl-, methyl ester；methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
• CAS: 882589-12-0
• 化学式: C₁₂H₁₂O₃
• mdl: MFCD07529799
• 分子量: 204.225
• InChiKey: CVQTWKUKVWWMKH-UHFFFAOYSA-N

物化性质

• 沸点：
  150 °C(Press: 9 Torr)
• 密度：
  1.164±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (6-methyl-1-benzofuran-3-yl)acetic acid methyl ester 在 溶剂黄146 、 sodium hydroxide 、 肼 作用下， 以 乙二醇乙醚 、 水 为溶剂， 反应 30.5h， 生成 8-methyl-1-(thiophen-2-yl)-3,5-dihydro-4H-benzofuro[2,3-d][1,2]diazepin-4-one
  参考文献：
  名称：

  Condensed diazepines. synthesis of 1-aryl-3,5-dihydro-4H-1-benzofuro-[2,3-d][1,2]diazepin-4-ones

  摘要：

  The cyclocondensation of (2-aroyl-1-benzofuran-3-yl)acetic acids and their methyl esters with hydrazine hydrate under various experimental conditions has been studied. Optimal conditions have been found for obtaining 1-aryl-3,5-dihydro-4H-1-benzofuro[2,3-d][1,2]diazepin-4-ones.

  DOI：

  10.1007/s10593-010-0637-4
• 作为产物：
  描述：

  甲醇 、 2-(6-甲基-1-苯并呋喃-3-基)乙酸 在 乙酰氯 作用下， 反应 48.0h， 以92%的产率得到(6-methyl-1-benzofuran-3-yl)acetic acid methyl ester
  参考文献：
  名称：

  Condensed diazepines. synthesis of 1-aryl-3,5-dihydro-4H-1-benzofuro-[2,3-d][1,2]diazepin-4-ones

  摘要：

  The cyclocondensation of (2-aroyl-1-benzofuran-3-yl)acetic acids and their methyl esters with hydrazine hydrate under various experimental conditions has been studied. Optimal conditions have been found for obtaining 1-aryl-3,5-dihydro-4H-1-benzofuro[2,3-d][1,2]diazepin-4-ones.

  DOI：

  10.1007/s10593-010-0637-4

文献信息

• Isoxazole derivatives as peroxisome proliferator-activated receptors agonists
  申请人：Fukui Yoshikazu

  公开号：US20070054902A1

  公开（公告）日：2007-03-08

  A compound of formula (I): (wherein R 1 -R 10 are each independently hydrogen, halogen, optionally substituted lower alkyl or the like, X 1 is —O—, —S—, —NR 11 — (wherein R 11 is hydrogen, lower alkyl or the like), —CR 12 R 13 CO—, —(CR 12 R 13 )mO—, —O(CR 12 R 13 )m- (wherein R 12 and R 13 are each independently hydrogen or lower alkyl and m is a integer between 1 and 3) or the like, X 2 is a bond, —O—, —S—, —NR 14 — (wherein R 14 is hydrogen, lower alkyl or the like, R 14 and R 6 can be taken together with the neighboring atom to form a ring) or —CR 15 R 16 — (wherein R 15 and R 16 are each independently hydrogen or lower alkyl, R 15 and R 6 or R 10 can be taken together with the neighboring carbon atom to form a ring, R 16 and R 9 can be joined together to form a bond), X 3 is COOR 17 , C(═NR 17 )NR 18 OR 19 or the like), a pharmaceutically acceptable salt or a solvate thereof.

  化合物的化学式为（I）：（其中R1-R10各自独立地为氢，卤素，可选择性取代的低碳基或类似物，X1为—O—，—S—，—NR11—（其中R11为氢，低碳基或类似物），—CR12R13CO—，—（CR12R13）mO—，—O（CR12R13）m-（其中R12和R13各自独立地为氢或低碳基，m为1到3之间的整数）或类似物，X2为键，—O—，—S—，—NR14—（其中R14为氢，低碳基或类似物，R14和R6可以与相邻的原子结合形成环）或—CR15R16—（其中R15和R16各自独立地为氢或低碳基，R15和R6或R10可以与相邻的碳原子结合形成环，R16和R9可以结合在一起形成键），X3为COOR17，C（═NR17）NR18OR19或类似物），其药学上可接受的盐或溶剂化物。
• Condensed diazepines. synthesis of 1-aryl-3,5-dihydro-4H-1-benzofuro-[2,3-d][1,2]diazepin-4-ones
  作者：A. B. Eresko、V. S. Tolkunov、S. V. Tolkunov

  DOI：10.1007/s10593-010-0637-4

  日期：2010.12

  The cyclocondensation of (2-aroyl-1-benzofuran-3-yl)acetic acids and their methyl esters with hydrazine hydrate under various experimental conditions has been studied. Optimal conditions have been found for obtaining 1-aryl-3,5-dihydro-4H-1-benzofuro[2,3-d][1,2]diazepin-4-ones.