3,4-Dihydroxy-cyclobut-3-ene-1,2-dione; compound with pyridine | 94400-00-7

• 分子结构分类: 有机化合物
• 英文名称: 3,4-Dihydroxy-cyclobut-3-ene-1,2-dione; compound with pyridine
• 英文别名: 3,4-dihydroxycyclobut-3-ene-1,2-dione;pyridine
• CAS: 94400-00-7
• 化学式: C₄H₂O₄*C₅H₅N
• 分子量: 193.159
• InChiKey: JTCQYKASLMWWCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.22
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87.49
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3,4-Dihydroxy-cyclobut-3-ene-1,2-dione; compound with pyridine 以 乙酸酐 为溶剂， 以65%的产率得到1-(2-Hydroxy-3,4-dioxo-cyclobut-1-en-1-yl)pyridiniumhydroxid, inneres Salz
  参考文献：
  名称：

  Ein neues，einfaches verfahren zur darstellung von铵和-betainen derquadrätsaure

  摘要：

  方酸1与等摩尔量的乙胺中的叔胺7和叔膦8反应，分别得到单缩合产物4和5。

  DOI：

  10.1016/s0040-4039(01)81470-2
• 作为产物：
  描述：

  吡啶 、 方酸 以 乙醇 为溶剂， 以81%的产率得到3,4-Dihydroxy-cyclobut-3-ene-1,2-dione; compound with pyridine
  参考文献：
  名称：

  Ein neues，einfaches verfahren zur darstellung von铵和-betainen derquadrätsaure

  摘要：

  方酸1与等摩尔量的乙胺中的叔胺7和叔膦8反应，分别得到单缩合产物4和5。

  DOI：

  10.1016/s0040-4039(01)81470-2

文献信息

• The solid state structure of pyridinium hydrogen squarate
  作者：Barbara Modec

  DOI：10.1016/j.molstruc.2015.05.056

  日期：2015.11

  The solvothermal reaction of (PyH)[MoOBr4] (PyH+ = pyridinium cation, C5H5NH+) with squaric acid (H(2)Sq = 3,4-dihydroxy-3-cyclobutene-1,2-dione, H2C4O4) in pyridine has inadvertently afforded apart from a dinuclear molybdenum(V) complex with a coordinated squarato dianion another product, a simple pyridinium salt of hydrogen squarate, (PyH)(HSq) (HSq(-) = hydrogen squarate, HC4O4-). The salt crystallizes in the monoclinic space group P 2(1)/c with a = 10.1061(9) angstrom, a = 11.0436(10) angstrom, c = 7.4497(7) A and beta = 103.188(2)degrees. Its solid state structure consists of infinite chains made of HSq(-) ions linked via strong O-H center dot center dot center dot O- hydrogen bonds. The corresponding O center dot center dot center dot O contacts are 2.5604(13) angstrom. The countercations, protonated pyridine molecules, are attached to these chains via N+-H center dot center dot center dot O- hydrogen bonds. The X-ray structure analysis has revealed stacking arrangements of both ions with short interplanar spacings. Weak intermolecular interactions of the pi center dot center dot center dot pi type between ions of the same charge and of the C-H center dot center dot center dot O type between the oppositely charged ions were shown to play an important role in their packing. (C) 2015 Elsevier B.V. All rights reserved.
• SCHMIDT, A. H.;BECKER, U.;AIMENE, AMOKRANE, TETRAHEDRON LETT., 1984, 25, N 40, 4475-4478
  作者：SCHMIDT, A. H.、BECKER, U.、AIMENE, AMOKRANE

  DOI：——

  日期：——