4-n-hexylbenzamidine hydrochloride | 29148-00-3

• 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: 4-n-hexylbenzamidine hydrochloride
• 英文别名: p-n-hexylbenzamidinium chloride；p-n-hexylbenzamidine hydrochloride；4-hexylbenzenecarboximidamide;hydrochloride
• CAS: 29148-00-3
• 化学式: C₁₃H₂₀N₂*ClH
• 分子量: 240.776
• InChiKey: PPKXLWZBHTYSSL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.52
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  49.9
• 氢给体数：
  3
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-n-hexylbenzamidine hydrochloride 在 硫酸 作用下， 反应 1.83h， 生成 2-(p-hexylphenyl)-5-aminopyrimidine
  参考文献：
  名称：

  Selective acid hydrolysis of 2-substituted-5-dimethylaminomethyleneaminopyrimidines to 5-amino- and 5-hydroxypyrimidines

  摘要：

  DOI：

  10.1007/bf00756420
• 作为产物：
  描述：

  对甲苯腈 在 三甲基铝 、 氯化铵 、 sodium amide 作用下， 以 乙醚 、 氨 、 甲苯 为溶剂， 反应 4.5h， 生成 4-n-hexylbenzamidine hydrochloride
  参考文献：
  名称：

  Understanding Binding Affinity:  A Combined Isothermal Titration Calorimetry/Molecular Dynamics Study of the Binding of a Series of Hydrophobically Modified Benzamidinium Chloride Inhibitors to Trypsin

  摘要：

  The binding of a series of p-alkylbenzamidinium chloride inhibitors to the serine proteinase trypsin over a range of temperatures has been studied using isothermal titration (micro)calorimetry and molecular dynamics simulation techniques. The inhibitors have small structural variations at the para position of the benzamidinium ion. They show small differences in relative binding affinity but large compensating differences in enthalpy and entropy. Binding affinity decreases with increased branching at the first carbon but increases with increasing the length of a linear alkyl substituent, suggesting that steric hindrance and hydrophobic interactions play dominant roles in binding. Structural analysis showed that the backbone of the enzyme was unaffected by the change of the para substituent. In addition, binding does not correlate strongly with octanol/water partition data. To further characterize this system, the change in the heat capacity on binding, the change in solvent-accessible surface area on binding, the effect of inhibitor binding on the hydration of the active site, the pK(a) of His57, and interactions within the catalytic triad have been investigated. Although the changes in inhibitor structure are small, it is demonstrated that simple concepts such as steric hindrance, hydrophobicity, and buried surface area are insufficient to explain the binding data. Other factors, such as access to the binding site and the cost of dehydration of the active site, are of equal or greater importance.

  DOI：

  10.1021/ja034676g

文献信息

• Phenyl-pyrimidines
  申请人：Hoffmann-La Roche Inc.

  公开号：US03997536A1

  公开（公告）日：1976-12-14

  Phenyl-pyrimidines of the formula ##STR1## wherein R.sub.1 and R.sub.2 are as hereinafter set forth, are described. The end products are useful as liquid crystals.

  公式为##STR1##的苯基嘧啶，其中R.sub.1和R.sub.2如下所述。最终产物可用作液晶。
• Pyrimidine derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US04309539A1

  公开（公告）日：1982-01-05

  Optically active pyrimidines of the formula ##STR1## wherein Z is --(CH.sub.2).sub.n -- or --(CH.sub.2).sub.n --O-- wherein n is an integer of 1 to 4 and each of the symbols X is a nitrogen atom and each of the symbols Y is --CH-- or each of the symbols Y is a nitrogen atom and each of the symbols X is --CH--, useful for electro-optical purposes, as well as liquid crystalline mixtures for electro-optical purposes containing compounds of the formula Ia and/or Ib, are described. The compounds of formulas Ia and Ib are useful for electro-optical purposes, for example, in electro-optical apparatuses.

  本文描述了式为##STR1##的光学活性嘧啶，其中Z为--(CH.sub.2).sub.n--或--(CH.sub.2).sub.n--O--，其中n为1至4的整数，每个符号X为氮原子，每个符号Y为--CH--或每个符号Y为氮原子，用于电光目的，以及包含式Ia和/或Ib化合物的电光用液晶混合物。式Ia和Ib的化合物可用于电光装置等电光目的。
• COMPOSITION CONTAINING A METAL COMPLEX AND ORGANIC COMPOUND, AND LIGHT-EMITTING ELEMENT USING SAID COMPOUND
  申请人：Asada Kohei

  公开号：US20110114890A1

  公开（公告）日：2011-05-19

  Disclosed is a composition containing a metal complex and an organic compound, wherein the difference between the absolute value of the energy level of the lowest unoccupied molecular orbit of said metal complex and the absolute value of the lowest unoccupied molecular orbit of said organic compound, as calculated with a computational technique, is less than 0.40 eV.

  本发明公开了一种含有金属配合物和有机化合物的组合物，其中通过计算技术计算的所述金属配合物的最低未占据分子轨道能级的绝对值与所述有机化合物的最低未占据分子轨道的绝对值之间的差异小于0.40电子伏。
• COMPOSITION CONTAINING A METAL COMPLEX AND ORGANIC COMPOUND, AND LIGHT EMITTING ELEMENT USING SAID COMPOUND
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP2305772A1

  公开（公告）日：2011-04-06

  Disclosed is a composition containing a metal complex and an organic compound, wherein the difference between the absolute value of the energy level of the lowest unoccupied molecular orbit of said metal complex and the absolute value of the lowest unoccupied molecular orbit of said organic compound, as calculated with a computational technique, is less than 0.40 eV

  公开了一种含有金属络合物和有机化合物的组合物，其中所述金属络合物的最低未占用分子轨道能级的绝对值与所述有机化合物的最低未占用分子轨道能级的绝对值之差，经计算技术计算，小于 0.40 eV
• Biering, A.; Demus, D.; Lichter, L., Molecular Crystals and Liquid Crystals (1969-1991), 1980, vol. 62, p. 1 - 24
  作者：Biering, A.、Demus, D.、Lichter, L.、Sackmann, H.、Wiegeleben, A.、et al.

  DOI：——

  日期：——