3,5-bis-[4-(4-tert-butylcarboxypiperazin-1-yl)butoxy]benzoic acid methyl ester | 749870-74-4

• 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: 3,5-bis-[4-(4-tert-butylcarboxypiperazin-1-yl)butoxy]benzoic acid methyl ester
• 英文别名: Tert-butyl 4-[4-[3-methoxycarbonyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]butoxy]phenoxy]butyl]piperazine-1-carboxylate
• CAS: 749870-74-4
• 化学式: C₃₄H₅₆N₄O₈
• 分子量: 648.841
• InChiKey: DVYSGJIEGQVVBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  46
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3,5-bis-[4-(4-tert-butylcarboxypiperazin-1-yl)butoxy]benzoic acid methyl ester 在 acetylacetonatodicarbonylrhodium(l) 氢气 、 三氟乙酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 20.0~50.0 ℃ 、4.0 MPa 条件下， 反应 20.5h， 生成 Dimethyl 6,12,25,31-tetraoxa-1,17,20,36-tetrazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-7(44),8,10,26,28,30(41)-hexaene-9,28-dicarboxylate
  参考文献：
  名称：

  Complexation of Metals with Piperazine-Containing Azamacrocyclic Fluorophores

  摘要：

  Azamacrocyclic fluorophores containing piperazine units were synthesized using sequential rhodium-catalyzed regioselective hydroformylation-reductive amination. A piperazine unit is introduced into the macrocycles to act simultaneously as electron donor and binding site. The macrocycles chelate divalent cations, either Zn2+ or Co2+, which considerably enhanced fluorescence. Complexation with Zn2+ was additionally confirmed by NMR.

  DOI：

  10.1021/jo049465o
• 作为产物：
  描述：

  3,5-双(烯丙氧基)苯羧酸甲酯 在 acetylacetonatodicarbonylrhodium(l) titanium(IV) isopropylate 、 氢气 、 sodium cyanoborohydride 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 乙醇 、 甲苯 为溶剂， 70.0 ℃ 、2.0 MPa 条件下， 反应 38.0h， 生成 3,5-bis-[4-(4-tert-butylcarboxypiperazin-1-yl)butoxy]benzoic acid methyl ester
  参考文献：
  名称：

  Complexation of Metals with Piperazine-Containing Azamacrocyclic Fluorophores

  摘要：

  Azamacrocyclic fluorophores containing piperazine units were synthesized using sequential rhodium-catalyzed regioselective hydroformylation-reductive amination. A piperazine unit is introduced into the macrocycles to act simultaneously as electron donor and binding site. The macrocycles chelate divalent cations, either Zn2+ or Co2+, which considerably enhanced fluorescence. Complexation with Zn2+ was additionally confirmed by NMR.

  DOI：

  10.1021/jo049465o

文献信息

• Complexation of Metals with Piperazine-Containing Azamacrocyclic Fluorophores
  作者：Goran Angelovski、Burkhard Costisella、Branko Kolarić、Martin Engelhard、Peter Eilbracht

  DOI：10.1021/jo049465o

  日期：2004.8.1

  Azamacrocyclic fluorophores containing piperazine units were synthesized using sequential rhodium-catalyzed regioselective hydroformylation-reductive amination. A piperazine unit is introduced into the macrocycles to act simultaneously as electron donor and binding site. The macrocycles chelate divalent cations, either Zn2+ or Co2+, which considerably enhanced fluorescence. Complexation with Zn2+ was additionally confirmed by NMR.