1-pyridin-3-yl-3-p-tolyl-urea | 13256-76-3

• 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: 1-pyridin-3-yl-3-p-tolyl-urea
• 英文别名: 1-(4-Methylphenyl)-3-pyridin-3-ylurea
• CAS: 13256-76-3
• 化学式: C₁₃H₁₃N₃O
• 分子量: 227.266
• InChiKey: XSLYKIOJGJDUTR-UHFFFAOYSA-N

物化性质

• 熔点：
  180 °C(Solv: ethanol (64-17-5); water (7732-18-5))
• 沸点：
  297.3±23.0 °C(Predicted)
• 密度：
  1.267±0.06 g/cm3(Predicted)
• 溶解度：
  >34.1 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  54
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  zinc(II) sulfate heptahydrate 、 1-pyridin-3-yl-3-p-tolyl-urea 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Cooperative Hydrogen-Bonding Effects in a Water Square:  A Single-Crystal Neutron and Partial Atomic Charges and Hardness Analysis Study

  摘要：

  Four isomorphous complexes of formula [M(L)(4)(H2O)(2)]SO4 center dot 2H(2)O (M = CO, 1a; Ni, 1b; Cu, 1c; Zn, 1d) have been isolated and characterized by single-crystal X-ray diffraction and neutron diffraction using the quasi-Laue diffractometer VIVALDI at the Institut Laue-Langevin as well as by thermogravimetric analysis. The structures contain a discrete, strongly hydrogen-bonded water tetramer which causes a significant distortion of the metal coordination sphere in each case. Partial atomic charges and hardness analysis (PACHA) calculations reveal that the shortest hydrogen bonds are not the strongest in this constrained, cyclic solid-state structure and show that the distortion at the metal center is caused by the drive to maintain the integrity of the water tetramer. The system undergoes a disorder-order transition on slow cooling that provides insight into the nature of communication between water squares.

  DOI：

  10.1021/ja052081a
• 作为产物：
  描述：

  乙烷,三氯氟- 、 3-异氰酸吡啶 以 甲苯 为溶剂， 反应 1.0h， 生成 1-pyridin-3-yl-3-p-tolyl-urea
  参考文献：
  名称：

  模型研究一系列易于合成的N-取代的苯基-N'-吡啶-3-基尿素，导致1-（3-吡啶基氨基甲酰基）吲哚啉是有效的和选择性的5-HT（2C / 2B）受体拮抗剂。

  摘要：

  已经通过快速平行合成制备了一系列的5-HT 2C拮抗剂模型。发现这些N-取代的苯基-N'-吡啶-3-基脲比密切相关的5-HT2A受体具有一系列的5-HT2C受体亲和力和选择性。从这组化合物中衍生出的简单SAR外推至活性更高但合成上更复杂的1-（3-吡啶基氨基甲酰基）二氢吲哚系列，使我们能够靶向最佳取代模式并鉴定有效和选择性的5-HT（2C / 2B）拮抗剂。

  DOI：

  10.1016/s0968-0896(99)00228-x

文献信息

• A modular, self-assembled, separated ion pair binding system
  作者：David R. Turner、Elinor C. Spencer、Judith A. K. Howard、Derek A. Tocher、Jonathan W. Steed

  DOI：10.1039/b402882a

  日期：——

  Assembly of a silver(I) complex of a simple pyridyl ligand containing a urea derivative is templated by nitrate; analogous complexes of Ag2SO4 and AgCF3SO3 exhibit radically different geometries.

  含脲基衍生物的简单吡啶配体银(I)配合物的组装受到硝酸盐的模板作用；与Ag2SO4和AgCF3SO3类似的配合物展现出截然不同的几何构型。
• Novel Synthesis of Ureas: Application of t-Butylureas
  作者：Ai Ito、Hideaki Muratake、Koichi Shudo

  DOI：10.1248/cpb.58.82

  日期：——

  Otherwise inaccessible tropolonylureas were prepared by reaction of t-butylurea with appropriate amines, with elimination of t-butylamine. This method is also generally applicable for urea synthesis.

  通过将叔丁基脲与适当的胺反应，并消除叔丁胺，制备了原本不可获取的托罗泊尼脲。这种方法对于脲类合成也具有普遍适用性。
• USE OF PYRIDINE UREA COMPOUND HAVING SNAIL-KILLING ACTIVITY
  申请人：THE NATIONAL INSTITUTE OF PARASITIC DISEASES, CHINESE CENTER FOR DISEASE CONTROL AND PREVENTION

  公开号：US20210022340A1

  公开（公告）日：2021-01-28

  The present invention relates to use of a pyridine urea compound having snail-killing activities, and relates to a method for preparing the pyridine urea compound. In particular, the present invention discloses a compound having the structure as shown in formula (I), an optical isomer thereof, a racemate thereof, a solvate thereof, or a pharmaceutically acceptable salt thereof, the compound having a significant killing effect on various snails as parasitic disease vectors and low toxicity to non-target organism fish.

  本发明涉及使用具有杀螺活性的吡啶脲化合物，并涉及制备该吡啶脲化合物的方法。具体而言，本发明揭示了具有如化学式（I）所示结构的化合物，其光学异构体、外消旋体、溶剂合物或药用可接受盐，该化合物对各种蜗牛作为寄生疾病传播媒介具有显著的杀灭效果，并对非靶标生物鱼类具有低毒性。
• Anion receptor coordination tripods capped by [9]ane-S₃
  作者：Adam M. Todd、Adam N. Swinburne、Andrés E. Goeta、Jonathan W. Steed

  DOI：10.1039/c2nj40401j

  日期：——

  A series of ruthenium(II) complexes with face-capping [9]ane-S3 ligands are described. The compounds function as supramolecular receptors for anions via three tripodally arranged 3-aminopyridine ligands. The [9]ane-S3 ligand stabilises the tripodal complexes which are more readily prepared and studied than their π-arene ruthenium(II) analogues. Pyrenyl derivative 4 displays some activity as a photophysical anion sensor but the anion response is complicated by the complexes concentration dependent emission behaviour. The receptors bind common anions in relatively polar media forming both 1 : 1 and 1 : 2 host–anion complexes with the CH⋯anion interactions involving the thioether ring being implicated in anion binding as well as the convention NH donors.

  一系列具有面帽[9]ane-S3配体的钌(II)配合物被描述。这些化合物通过三个三脚架排列的3-氨基吡啶配体作为阴离子的超分子受体。[9]ane-S3配体稳定了这种三脚架配合物，它们比其π-芳烃钌(II)类似物更易于制备和研究。芘基衍生物4显示出一些光物理阴离子传感器的活性，但阴离子响应受到配合物浓度依赖的发射行为的复杂影响。这些受体在相对极性的介质中与常见阴离子结合，形成1:1和1:2的主客体阴离子配合物，其中CH⋯阴离子的相互作用涉及硫醚环，与传统的NH供体一样在阴离子结合中起作用。
• Intramolecular binding site competition as a means of tuning the response of a colourimetric anion sensor
  作者：Sara Jane Dickson、Emma V. B. Wallace、Adam N. Swinburne、Martin J. Paterson、Gareth O. Lloyd、Andrew Beeby、Warwick J. Belcher、Jonathan W. Steed

  DOI：10.1039/b800094h

  日期：——

  Two new viologen-based anion hosts, 2 and 3, are reported, incorporating two tripodal binding domains. Binding of carboxylate anions, particularly acetate, malonate and succinate by pyridinium derivative 2 results in an intense purple colouration. DFT calculations on representative system 2·malonate reveal that this absorption arises from charge-transfer from the anion to the bipyridinium unit. Anion

  报道了两个新的基于紫精的阴离子主体2和3，其中包含两个三脚架结合域。羧酸根阴离子，特别是乙酸根的结合，丙二酸 和 琥珀酸盐吡啶鎓衍生物2产生的紫色强烈着色。DFT在代表性体系2 ·丙二酸酯上的计算表明，这种吸收是由于电荷从阴离子转移至联吡啶鎓单元而产生的。阴离子结合3最初不会导致颜色变化，因为阴离子结合在受体的周围。然而，添加多于两当量的乙酸盐或多于一当量的二羧酸盐会开启比色响应。