Bromo-acetic acid 1-[4-(1-{4-[2,3-bis-(tert-butyl-dimethyl-silanyloxy)-propoxy]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenoxymethyl]-2,2-dimethyl-propyl ester | 512198-03-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Bromo-acetic acid 1-[4-(1-{4-[2,3-bis-(tert-butyl-dimethyl-silanyloxy)-propoxy]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenoxymethyl]-2,2-dimethyl-propyl ester
• CAS: 512198-03-7
• 化学式: C₄₂H₇₁BrO₆Si₂
• 分子量: 808.097
• InChiKey: GMNXYRZPNCFXTD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.93
• 重原子数：
  51.0
• 可旋转键数：
  17.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  63.22
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Bromo-acetic acid 1-[4-(1-{4-[2,3-bis-(tert-butyl-dimethyl-silanyloxy)-propoxy]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenoxymethyl]-2,2-dimethyl-propyl ester 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 生成 3-(4-{1-ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2-methyl-phenoxy)-propane-1,2-diol
  参考文献：
  名称：

  Affinity labeling of the nuclear vitamin D receptor with nonsteroidal alkylating agents

  摘要：

  Synthesis of an affinity alkylating non steroidal mimic of 1alpha,25-dihydroxyvitamin D-3 and its radiolabeled counterpart is presented. We also report the affinity labeling of the VDR-ligand binding domain (VDR-LBD) with this analogue. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00878-8
• 作为产物：
  描述：

  DPP-0013 在 咪唑 、 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 0.25h， 生成 Bromo-acetic acid 1-[4-(1-{4-[2,3-bis-(tert-butyl-dimethyl-silanyloxy)-propoxy]-3-methyl-phenyl}-1-ethyl-propyl)-2-methyl-phenoxymethyl]-2,2-dimethyl-propyl ester
  参考文献：
  名称：

  Affinity labeling of the nuclear vitamin D receptor with nonsteroidal alkylating agents

  摘要：

  Synthesis of an affinity alkylating non steroidal mimic of 1alpha,25-dihydroxyvitamin D-3 and its radiolabeled counterpart is presented. We also report the affinity labeling of the VDR-ligand binding domain (VDR-LBD) with this analogue. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00878-8