sodium,5-methyl-1,3-benzodioxole-4-carboxylate | 1133211-71-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: sodium,5-methyl-1,3-benzodioxole-4-carboxylate
• 英文别名: 2,3-methylenedioxybenzoic acid sodium salt；o-piperonylic acid sodium salt
• CAS: 1133211-71-8
• 化学式: C₈H₅O₄*Na
• 分子量: 188.115
• InChiKey: FKGFFMNOVFBLOW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.22
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  58.59
• 氢给体数：
  0.0
• 氢受体数：
  4.0

安全信息

• 海关编码：
  2932999099

反应信息

• 作为产物：
  描述：

  2,3-(亚甲二氧基)苯甲醛 在 potassium permanganate 、 碳酸氢钠 作用下， 以 水 、 乙醇 为溶剂， 反应 1.0h， 以95%的产率得到sodium,5-methyl-1,3-benzodioxole-4-carboxylate
  参考文献：
  名称：

  In vitro antitumor and antibacterial assay of organotin(IV) complexes of 2,3-methylenedioxybenzoic acid; X-ray crystal structure of [(C2H5)2Sn(C8H5O4)2]

  摘要：

  New organotin(IV) compounds containing the carboxylate ligand 2,3-methylenedioxybenzoic acid (HL) have been synthesized with the general formula R2SnL2 (R = Me, Et, n-Bu, Ph and n-Oct) and R3SnL (R = n-Bu). All compounds have been studied in the solution state by multinuclear NMR (H-1, C-13 and Sn-119) by using the non-coordinating solvent and also in solid sate by FTIR, mass spectrometry and X-ray crystallography. Spectroscopic data have shown that methylenedioxy moiety does not coordinate with tin atom and the coordination site is actually -COO group, as is proved by X-ray structure determination. The solid state structure of compound (2) has been determined by X-ray crystallography which shows that the complex (2) has distorted octahedral geometry. These complexes have been evaluated in vitro against crown gall tumor and antibacterial activity. Interesting results were noticed during the bio-activity screenings, which proved their in vitro biological potential and possible use as drugs.

  DOI：

  10.1007/bf03245873