3-(1,2,3,4-Tetrahydroquinazoline-2-yl)phenol | 1543370-77-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-(1,2,3,4-Tetrahydroquinazoline-2-yl)phenol
• 英文别名: 3-(1,2,3,4-Tetrahydroquinazolin-2-yl)phenol；3-(1,2,3,4-tetrahydroquinazolin-2-yl)phenol
• CAS: 1543370-77-9
• 化学式: C₁₄H₁₄N₂O
• 分子量: 226.278
• InChiKey: QTWMKSLKUAUBBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  44.3
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  间羟基苯甲醛 、 2-氨基苄胺 以 甲醇 为溶剂， 以68%的产率得到3-(1,2,3,4-Tetrahydroquinazoline-2-yl)phenol
  参考文献：
  名称：

  Synthesis, Characterization, and Crystal Structure of 3-(1,2,3,4-Tetrahydroquinazoline-2-yl)phenol—A Ring-Chain Tautomerized 2-Substituted 1,2,3,4-Tetrahydroquinazoline

  摘要：

  Synthesis, spectroscopic investigations, and X-ray crystal structure of 2-substituted-1,2,3,4-tetrahydroquinazoline ring, obtained from 3-hydroxy benzaldehyde and 2-(aminomethyl)aniline are presented. The X-ray structure and spectroscopic evidence show that the product, which is a ring chain tautomerized Schiff base, appears in a 100% ring form, both in the liquid and in the solid state. The crystal structure of the compound presents a unique supramolecular architecture consisting of hexamers, offering channels of radius 5.79 angstrom down the c axis. Supplemental materials are available for this article. Go to the publisher's online edition of Mol. Cryst. Liq. Cryst. to view the free supplemental file.

  DOI：

  10.1080/15421406.2013.803382

文献信息

• Synthesis, Characterization, and Crystal Structure of 3-(1,2,3,4-Tetrahydroquinazoline-2-yl)phenol—A Ring-Chain Tautomerized 2-Substituted 1,2,3,4-Tetrahydroquinazoline
  作者：Amanpreet Kaur、Geeta Hundal、Maninder Singh Hundal

  DOI：10.1080/15421406.2013.803382

  日期：2013.10.1

  Synthesis, spectroscopic investigations, and X-ray crystal structure of 2-substituted-1,2,3,4-tetrahydroquinazoline ring, obtained from 3-hydroxy benzaldehyde and 2-(aminomethyl)aniline are presented. The X-ray structure and spectroscopic evidence show that the product, which is a ring chain tautomerized Schiff base, appears in a 100% ring form, both in the liquid and in the solid state. The crystal structure of the compound presents a unique supramolecular architecture consisting of hexamers, offering channels of radius 5.79 angstrom down the c axis. Supplemental materials are available for this article. Go to the publisher's online edition of Mol. Cryst. Liq. Cryst. to view the free supplemental file.