5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca<1,2-d>pyrimidine(1H,3H)-2,4-dione | 63498-96-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca<1,2-d>pyrimidine(1H,3H)-2,4-dione
• 英文别名: 5,6,7,8,9,10,11,12,13,14-Decahydrocyclododeca[d]pyrimidine-2,4(1H,3H)-dione；5,6,7,8,9,10,11,12,13,14-decahydro-1H-cyclododeca[d]pyrimidine-2,4-dione
• CAS: 63498-96-4
• 化学式: C₁₄H₂₂N₂O₂
• mdl: MFCD01949731
• 分子量: 250.341
• InChiKey: YMSXITGCVFIWFC-UHFFFAOYSA-N

物化性质

• 熔点：
  312 °C(Solv: methanol (67-56-1); water (7732-18-5))
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca<1,2-d>pyrimidine(1H,3H)-2,4-dione 在 氢氧化钾 作用下， 反应 7.0h， 以67%的产率得到十三烷二酸
  参考文献：
  名称：

  Preparation of brassylic acid from 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H, 3H)-2,4-dione obtained by the condensation of cyclododecanone and urea or biuret

  摘要：

  A simple method is proposed for the preparation of brassylic acid by the alkaline hydrolysis of 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)dione-2,4, which is the product of the condensation of cyclododecanone with urea or biuret. The condensation of the cyclododecanone with thiourea proceeds differently, leading to 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)spirocyclododecane-2-thione-4.

  DOI：

  10.1007/bf00863946
• 作为产物：
  描述：

  5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca<1,2-d>pyrimidine(1H,3H)-2-thione-4-one 在 硫酸 、 二甲基亚砜 作用下， 反应 1.0h， 以85%的产率得到5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca<1,2-d>pyrimidine(1H,3H)-2,4-dione
  参考文献：
  名称：

  Preparation of brassylic acid from 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H, 3H)-2,4-dione obtained by the condensation of cyclododecanone and urea or biuret

  摘要：

  A simple method is proposed for the preparation of brassylic acid by the alkaline hydrolysis of 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)dione-2,4, which is the product of the condensation of cyclododecanone with urea or biuret. The condensation of the cyclododecanone with thiourea proceeds differently, leading to 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)spirocyclododecane-2-thione-4.

  DOI：

  10.1007/bf00863946

文献信息

• BISCHOFF C.; HERMA H.; SCHROEDER E., J. PRAKT. CHEM. <JPCE-AO>, 1977, 319, NO 2, 230-234
  作者：BISCHOFF C.、 HERMA H.、 SCHROEDER E.

  DOI：——

  日期：——
• Preparation of brassylic acid from 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H, 3H)-2,4-dione obtained by the condensation of cyclododecanone and urea or biuret
  作者：L. I. Zakharkin、I. M. Churilova、V. V. Guseva

  DOI：10.1007/bf00863946

  日期：1992.1

  A simple method is proposed for the preparation of brassylic acid by the alkaline hydrolysis of 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)dione-2,4, which is the product of the condensation of cyclododecanone with urea or biuret. The condensation of the cyclododecanone with thiourea proceeds differently, leading to 5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[1,2-d]pyrimidine(1H,3H)spirocyclododecane-2-thione-4.