3,5-dimethyl-1,3,5-oxadiazane-2,4,6-trione | 36209-52-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 3,5-dimethyl-1,3,5-oxadiazane-2,4,6-trione
• 英文别名: 3,5-dimethyl-[1,3,5]oxadiazinane-2,4,6-trione；3,5-Dimethyl-[1,3,5]oxadiazin-2,4,6-trion；3,5-dimethyl-2,4,6-trioxohydro-1,3,5-oxadiazine；3,5-Dimethyl-1,3,5-oxadiazinane-2,4,6-trione
• CAS: 36209-52-6
• 化学式: C₅H₆N₂O₄
• 分子量: 158.114
• InChiKey: RCLNMMGAUWHTIN-UHFFFAOYSA-N

物化性质

• 熔点：
  251 °C(Solv: acetone (67-64-1))
• 沸点：
  191.3±23.0 °C(Predicted)
• 密度：
  1.449±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  66.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-1,3,5-oxadiazane-2,4,6-trione 、 丙酮肟 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 (propan-2-ylideneamino) N-methyl-N-(methylcarbamoyl)carbamate
  参考文献：
  名称：

  Etienne,A.; Bonte,B., Bulletin de la Societe Chimique de France, 1974, p. 1497 - 1505

  摘要：

  DOI：
• 作为产物：
  描述：

  methylammonium carbonate 、 异氰酸甲酯 在 乙醚 、 三乙基膦 作用下， 生成 3,5-dimethyl-1,3,5-oxadiazane-2,4,6-trione
  参考文献：
  名称：

  Slotta; Tschesche, Chemische Berichte, 1927, vol. 60, p. 299

  摘要：

  DOI：

文献信息

• Pharmaceutical composition containing 1,3,5-substituted biuret compound
  申请人：Taiho Pharmaceutical Company, Limited

  公开号：US04287207A1

  公开（公告）日：1981-09-01

  An analgesic, anti-inflammatory or anti-pyretic composition containing 1,3,5-substituted biuret compound of the formula, ##STR1## wherein R.sup.1 is a hydrogen atom, a lower alkyl group, a substituted lower alkyl group having chlorine atom(s), cyano group(s), dimethylamino group(s), hydroxy group(s), methoxy group(s) or carboxy group(s) as the substituent(s), a lower alkenyl group, a hydroxy group, a methoxy group, an acetyl group or a phenyl group; R.sup.2 is a hydrogen atom, a lower alkyl group or a phenyl group; R.sup.3 is a phenyl group, a substituted phenyl group having halogen atom(s), trifluoromethyl group(s), methyl group(s), methoxy group(s), methylenedioxy group(s), hydroxy group(s), dimethylamino group(s), carboxy group(s) or carboxymethyl group(s) as the substituent(s), a benzyl group, a pyridyl group, a substituted pyridyl group having methyl group(s) as the substituent(s), a pyridylmethyl group, pyrimidinyl group, a thiazolyl group or a thienyl group, as the active ingredient.

  一种含有1,3,5-取代的联氨基化合物的镇痛、抗炎或退热组合物，其化学式为##STR1##其中R.sup.1是氢原子、较低的烷基基团、带有氯原子、氰基、二甲氨基、羟基、甲氧基或羧基作为取代基的取代较低的烷基基团、较低的烯基基团、羟基、甲氧基、乙酰基或苯基；R.sup.2是氢原子、较低的烷基基团或苯基；R.sup.3是苯基、带有卤原子、三氟甲基、甲基、甲氧基、亚甲二氧基、羟基、二甲氨基、羧基或羧甲基作为取代基的取代苯基、苄基、吡啶基、带有甲基作为取代基的取代吡啶基、吡啶甲基、嘧啶基、噻唑基或噻吩基的活性成分。
• Salts of 1,3,5-oxadiazines-2,4,6-triones,
  申请人：Societe Carbochimique

  公开号：US04544743A1

  公开（公告）日：1985-10-01

  This invention relates to new salts of 1,3,5-oxadiazines-2,4,6-triones, to new 1,3,5-oxadiazines-2,4,6-triones and to the preparation thereof.

  本发明涉及1,3,5-噁二唑-2,4,6-三酮的新盐，新的1,3,5-噁二唑-2,4,6-三酮以及其制备方法。
• Etienne,A.; Bonte,B., Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1972, vol. 274, p. 983 - 986
  作者：Etienne,A.、Bonte,B.

  DOI：——

  日期：——
• 3,5-Dimethyl-1,3,5-oxadiazane-2,4,6-trione: short intermolecular contacts determining the crystal packing
  作者：Janna Geith、Thomas M. Klapötke、Peter Mayer、Axel Schulz、Jan J. Weigand

  DOI：10.1107/s0108270105023231

  日期：2005.9.15

  In the title compound, C5H6N2O4, the molecules lie across a crystallographic mirror plane. The compound lacks traditional hydrogen-bond donors, and hence crystals are held together by unusual C=O center dot center dot center dot O, O center dot center dot center dot C and weak C-H center dot center dot center dot O interactions, forming layers. Adjacent layers are arranged in an antiparallel manner, yielding an ABA layer sequence. The intermolecular contacts are quite short; a topological analysis of charge density based on density-functional-theory calculations was used for consideration of these short contacts and indicated a strong attractive bonding closed-shell interaction between these atoms in the crystal structure.