[[5,7-ditert-butyl-2-[4-(dimethylamino)phenyl]-3H-1,3-benzoxazol-2-yl]-phosphonomethyl]phosphonic acid | 1415346-67-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: [[5,7-ditert-butyl-2-[4-(dimethylamino)phenyl]-3H-1,3-benzoxazol-2-yl]-phosphonomethyl]phosphonic acid
• CAS: 1415346-67-6
• 化学式: C₂₄H₃₆N₂O₇P₂
• 分子量: 526.507
• InChiKey: PYQQKADBBLHAKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  140
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-氨基-4,6-二(2-甲基-2-丙基)苯酚 在 盐酸 、 水 、 sodium methylate 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 8.0h， 生成 [[5,7-ditert-butyl-2-[4-(dimethylamino)phenyl]-3H-1,3-benzoxazol-2-yl]-phosphonomethyl]phosphonic acid
  参考文献：
  名称：

  Design of new arylamino-2-ethane-1,1-diyl- and benzoxazole-2-methylene-bisphosphonates vs cytotoxicity and chronic inflammation diseases. From hydrophobicity prediction to synthesis and biological evaluation

  摘要：

  A general synthetic approach to two new series of methylenebisphosphonates: arylamino-2-ethane-1,1-diyl- and benzoxazole-2-methylenebisphosphonates is presented. Acid hydrolysis of selected BPs was undertaken to give the corresponding bisphosphonic acid (BP-acid). Next, the prediction of the permeability (hydrophobicity) of the target compounds was measured, by a combination of RP-HPLC and computational techniques, to study the capacity of transporting the molecule through cellular membranes. Cytotoxicity/growth inhibition of 50% (GI(50), mg/L) and antichronic inflammation properties of the products were evaluated. Later on, a comparison of the pharmacological results with water octanol partition coefficients (log K-OW) of the compounds was also reported. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.09.032