5-(3-甲基丁基)-5-丙基巴比妥酸 | 17013-42-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 5-(3-甲基丁基)-5-丙基巴比妥酸
• 英文名称: acide (methyl-3 butyl)-5 propyl-5 barbiturique
• 英文别名: 5-propyl-5-(3-methylbutyl)barbituric acid；5-(3-methyl-butyl)-5-propyl-pyrimidine-2,4,6-trione；5-isopentyl-5-propyl-barbituric acid；5-Isopentyl-5-propyl-barbitursaeure；5-i-Amyl-5-propyl-barbitursaeure；Barbituric acid, 5-isopentyl-5-propyl-；5-(3-methylbutyl)-5-propyl-1,3-diazinane-2,4,6-trione
• CAS: 17013-42-2
• 化学式: C₁₂H₂₀N₂O₃
• 分子量: 240.302
• InChiKey: RDYMEDVXKQMMHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  75.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933540000

反应信息

• 作为反应物：
  描述：

  5-(3-甲基丁基)-5-丙基巴比妥酸 在 chromium(VI) oxide 作用下， 以 溶剂黄146 为溶剂， 反应 2.0h， 以15%的产率得到2-(2,4,6-trioxo-5-propyl-1,3-diazinan-5-yl)acetic acid
  参考文献：
  名称：

  Compétition entre des chaînes propyle et isoamyle, vis à vis de l'hydroxylation hépatique, en série barbiturique

  摘要：

  DOI：

  10.1016/0223-5234(88)90163-8
• 作为产物：
  描述：

  5-propyl-5-(3-methylbutyl)-2-thiobarbituric acid 在 chromium(VI) oxide 、 溶剂黄146 作用下， 以69%的产率得到5-(3-甲基丁基)-5-丙基巴比妥酸
  参考文献：
  名称：

  Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series

  摘要：

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.

  DOI：

  10.1016/0223-5234(96)88296-1

文献信息

• Sommaire, Bulletin de la Societe Chimique de France, 1923, vol. <4> 33, p. 195
  作者：Sommaire

  DOI：——

  日期：——
• Shonle; Moment, Journal of the American Chemical Society, 1923, vol. 45, p. 248
  作者：Shonle、Moment

  DOI：——

  日期：——
• TALAB, AKRAM;LAFONT, OLIVIER;MENAGER, SABINE;CAVE, CHRISTIAN;MIOCQUE, MAR+, EUR. J. MED. CHEM., 23,(1988) N 1, 25-29
  作者：TALAB, AKRAM、LAFONT, OLIVIER、MENAGER, SABINE、CAVE, CHRISTIAN、MIOCQUE, MAR+

  DOI：——

  日期：——
• Competition between two metabolic pathways: oxidation and desulfuration in the thiobarbiturate series
  作者：A Yebga、S Ménager、P Vérité、C Combet Farnoux、O Lafont

  DOI：10.1016/0223-5234(96)88296-1

  日期：1995.1

  In order to study the competition between hepatic hydroxylation and desulfuration in the thiobarbiturate series, two compounds bearing a branched side chain with a tertiary carbon atom in position omega-1 were administered to rats over about one week, Urine and faeces were collected and extracted. The metabolites isolated were identified. It was shown that desulfuration was not the major metabolic pathway, and that, when it took place, it remained a minor process and was accompanied by gamma-hydroxylation into a tertiary alcohol.
• Compétition entre des chaînes propyle et isoamyle, vis à vis de l'hydroxylation hépatique, en série barbiturique
  作者：Akram Talab、Olivier Lafont、Sabine Ménager、Christian Cavé、Marcel Miocque

  DOI：10.1016/0223-5234(88)90163-8

  日期：1988.1