77-30-5

• 常用中文名：己巴比妥
• 常用英文名：2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl-
• CAS号：77-30-5
• 分子式：C₁₂H₂₀N₂O₃
• 分子量：240.29900
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 氯吡啶
• 发布时间：2018-02-13 08:00:00
• 更新时间：2024-01-06 18:06:19

名称

• 中文名: 己巴比妥
• 英文名: 5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione
• 英文别名: 5-Aethyl-5-hexyl-barbitursaeure; 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-hexylbarbituric acid; Hexethal (VAN); 5-ethyl-5-hexyl-pyrimidine-2,4,6-trione; Aethyl-hexyl-barbitursaeure; Ortol (VAN); 5-Ethyl-5-n-hexyl-barbitursaeure; HEXETHAL; Barbituric acid,5-ethyl-5-hexyl; Ortal; 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl; Acide hexylethylbarbiturique [French]

物化性质

• 分子式: C₁₂H₂₀N₂O₃
• 分子量: 240.29900
• 精确质量: 240.14700
• PSA: 75.27000
• LogP: 2.37680
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:3

  4.可旋转化学键数量:6

  5.互变异构体数量:5

  6.拓扑分子极性表面积:75.3

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:306

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : CQ4880000 CHEMICAL NAME : Barbituric acid, 5-ethyl-5-hexyl- CAS REGISTRY NUMBER : 77-30-5 LAST UPDATED : 199206 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C12-H20-N2-O3 MOLECULAR WEIGHT : 240.34 WISWESSER LINE NOTATION : T6VMVMV FHJ F6 F2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 270 mg/kg TOXIC EFFECTS : Behavioral - sleep Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 55,152,1935 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 600 mg/kg TOXIC EFFECTS : Behavioral - general anesthetic Behavioral - muscle weakness Lungs, Thorax, or Respiration - respiratory depression REFERENCE : CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 99,1852,1928

安全

• 危险品运输编码: UN 3249

合成路线

92857-68-6 57-13-6 ~% 77-30-5

文献：Dox Journal of the American Chemical Society, 1924 , vol. 46, p. 1709

上下游产品

上游产品  1
57-13-6
下游产品  1
5472-50-4