6-Isocyanatohexanol | 51247-48-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 6-Isocyanatohexanol
• 英文别名: 6-Isocyanatohexan-1-ol
• CAS: 51247-48-4
• 化学式: C₇H₁₃NO₂
• 分子量: 143.186
• InChiKey: VUTGOBOFGWIOGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  49.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-Isocyanatohexanol 在 4-二甲氨基吡啶 、 N,N'-二异丙基碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成 2-((4-(1-pyrenyl)-1-oxo-butyloxy)hexylureido)-6-tridecyl-4[1H]pyrimidinone
  参考文献：
  名称：

  Stability and Lifetime of Quadruply Hydrogen Bonded 2-Ureido-4[1H]-pyrimidinone Dimers

  摘要：

  2-Ureido-4[1H]-pyrimidinones are known to dimerize via a strong quadruple hydrogen bond array. A. detailed study of the dimerization constant and lifetime of the dimer is presented here. Excimer fluorescence of pyrene-labeled 2-ureido-4[1H]-pyrimidinone Ib was used to determine a dimerization constant K-dim, of 6 x 10(7) M-1 in CHCl3, 1 x 10(7) M-1 in chloroformsaturated with water, and 6 x 10(8) M-1 in toluene (all at 298 K). Under these conditions, the preexchange lifetime of the similar dimers of both 1d and 1e is 170 ms in CDCl3, 80 ms in wet CDCl3, and 1.7 s in toluene-dp, as determined by dynamic NMR spectroscopy Association rate constants were calculated from the Kdim values and the preexchange lifetimes. The resulting values are significantly lower than the diffusion-controlled association rate constants calculated using the Stokes-Einstein and the Debeije equations. This difference is ascribed to a tautomeric equilibrium of the monomer between the dimerizing 4[1K]-pyrimidinone and nondimerizing 6[1H]-pyrimidinone tautomers, which is unfavorable for dimerization.

  DOI：

  10.1021/ja000435m
• 作为产物：
  描述：

  6-氨基-1-己醇 、 di-tert-butyl tricarbonate 以 氯仿 为溶剂， 反应 0.33h， 生成 6-Isocyanatohexanol
  参考文献：
  名称：

  新型硫脲官能化聚丙烯亚胺树枝状聚合物的合成，性质及其作为脲官能化客体的主体的作用。

  摘要：

  五代聚（丙烯亚胺）树状聚合物已经通过硫脲键被棕榈基和金刚烷基端基修饰。硫脲树状聚合物DAB-dendr-（NHCSNHAd）（n）和DAB-dendr-（NHCSNHC（16）H（33））（n）的合成（n = 4，8，16，16，32，64）通过分别是氨基末端的DAB树状大分子和金刚烷基和棕榈基异硫氰酸酯。硫脲树状大分子的性质已通过IR和（1）H NMR进行了研究，包括弛豫（T1，T2）测量。硫脲树状大分子用作有机溶剂中包含末端脲-甘氨酸单元的许多客体分子的多价主体。使用1D-NMR和NOESY-NMR研究了宿主-客体的相互作用。这些研究表明，来宾分子通过硫脲（宿主）-尿素（客人）氢键与树状宿主结合，末端客体羧酸酯部分和树枝状聚合物的外壳叔胺之间的离子键。通过NMR-滴定和竞争实验，已将结合金刚烷基-和棕榈基硫脲脲树枝状聚合物的客体分子的能力与它们各自的含脲树枝状聚合物类似物进行了比较。络

  DOI：

  10.1021/jo001573x

文献信息

• Self-Assembly of Ureido-Pyrimidinone Dimers into One-Dimensional Stacks by Lateral Hydrogen Bonding
  作者：Marko M. L. Nieuwenhuizen、Tom F. A. de Greef、Rob L. J. van der Bruggen、Jos M. J. Paulusse、Wilco P. J. Appel、Maarten M. J. Smulders、Rint P. Sijbesma、E. W. Meijer

  DOI：10.1002/chem.200902107

  日期：2010.2.1

  with an additional urea functionality self‐assemble into one‐dimensional stacks in various solvents through lateral non‐covalent interactions. 1H NMR and DOSY studies in CDCl3 suggest the formation of short stacks (<10), whereas temperature‐dependent circular dichroism (CD) studies on chiral UPy dimers in heptane show the formation of much larger helical stacks. Analysis of the concentration‐dependent

  通过额外的非共价相互作用，被其他尿素官能团取代的Ureido-嘧啶酮（UPy）二聚体在各种溶剂中自组装成一维堆栈。在CDCl 3中的1 H NMR和DOSY研究表明形成了短的烟囱（<10），而对庚烷中手性UPy二聚体的温度依赖性圆二色性（CD）研究表明，形成了更大的螺旋烟囱。CDCl 3中化学位移的浓度依赖性演变分析庚烷中随温度变化的CD效应表明，这种自组装过程在两种溶剂中均遵循等渗途径。聚集体的长度受与脲官能团连接的取代基的影响。与之形成鲜明对比的是，带有一个额外的氨基甲酸酯基团的UPy二聚体不会自组装成有序堆，这从庚烷中不存在CD效应以及CDCl 3中嘧啶酮环的亚烷基质子的浓度无关化学位移可以明显看出。
• [n]-Polyurethanes: Synthesis and Characterization
  作者：Ron M. Versteegen、Rint P. Sijbesma、E. W. Meijer

  DOI：10.1002/(sici)1521-3773(19991004)38:19<2917::aid-anie2917>3.0.co;2-7

  日期：1999.10.4
• DRUG DELIVERY FROM IMPLANTS USING SELF-ASSEMBLED MONOLAYERS-THERAPEUTIC SAMS
  申请人：Agrawal C. Mauli

  公开号：US20090123516A1

  公开（公告）日：2009-05-14

  Disclosed are medical devices comprising one or more surfaces, one or more SAM molecules attached to the one or more surfaces of the medical device, and one or more therapeutic agents attached to the one or more self-assembled monolayer molecules. Also disclosed are medical devices comprising one or more surfaces, one or more self-assembled monolayer molecules attached to the one or more surfaces of the medical device, one or more linkers comprising a first functional group and a second functional group, the first functional group attached to the self-assembled monolayer molecule and a therapeutic agent attached to the second functional group. The therapeutic agent may be attached to the SAM molecule via a linker. The present invention also concerns methods of administering a therapeutic agent to a subject, comprising contacting the subject with one of the medical devices set forth herein.
• POLYSILOXANE-GRAFTED POLYIMIDE RESIN COMPOSITION AND APPLICATIONS THEREOF
  申请人：CHI MEI CORPORATION

  公开号：US20130109803A1

  公开（公告）日：2013-05-02

  A polysiloxane-grafted polyimide resin composition includes a polysiloxane-grafted polyimide resin, and a solvent. The polysiloxane-grafted polyimide resin is represented by formula (I): wherein W represents a tetravalent organic group, R represents a trivalent organic group, and X represents a polysiloxane-containing group.
• POLYSILOXANE-GRAFTED POLYIMIDE RESIN COMPOSITION AND FLEXIBLE SUBSTRATE MADE THEFEFROM
  申请人：CHI MEI CORPORATION

  公开号：US20130267651A1

  公开（公告）日：2013-10-10

  A polysiloxane-grafted polyimide resin composition includes a polysiloxane-grafted polyimide resin, and a solvent. The polysiloxane-grafted polyimide resin is represented by Formula (I): wherein W represents a tetravalent organic group, R represents a trivalent organic group, and X 1 and X 2 independently represent a polysiloxane-containing group.