76-94-8

• 常用中文名：苯甲比妥
• 常用英文名：2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl-
• CAS号：76-94-8
• 分子式：C₁₁H₁₀N₂O₃
• 分子量：218.20900
• 发布时间：2018-06-26 08:59:07
• 更新时间：2024-01-02 17:01:12

名称

• 中文名: 苯甲比妥
• 英文名: 5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• 英文别名: Methylphenylbarbital; Rutonal; 5-Methyl-5-phenylbarbityric acid; Phenylmethylbarbituric acid; Eudan; 5-Phenyl-5-methylbarbituric acid; 5-methyl-5-phenylbarbituric acid; Heptobarbital; Mephebarbital; 5-methyl-5-phenyl-pyrimidine-2,4,6-trione; 5-Methyl-5-phenyl-barbitursaeure

物化性质

• 密度: 1.278g/cm3
• 分子式: C₁₁H₁₀N₂O₃
• 分子量: 218.20900
• 精确质量: 218.06900
• PSA: 75.27000
• LogP: 0.96790
• 折射率: 1.552
• 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:1

  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:16

  8.表面电荷:0

  9.复杂度:325

  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 : CQ7245000 CHEMICAL NAME : Barbituric acid, 5-methyl-5-phenyl- CAS REGISTRY NUMBER : 76-94-8 BEILSTEIN REFERENCE NO. : 0201825 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C11-H10-N2-O3 MOLECULAR WEIGHT : 218.23 WISWESSER LINE NOTATION : T6VMVMV FHJ F1 FR HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - man DOSE/DURATION : 34 mg/kg TOXIC EFFECTS : Behavioral - excitement Behavioral - coma Nutritional and Gross Metabolic - body temperature increase REFERENCE : AMLSAP Acta Medicinae Legalis et Socialis. (International Academy of Legal Medicine and Social Medicine, Liege, Belgium) V.1- 1948- Volume(issue)/page/year: 10,435,1958 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 350 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPPGAR Journal de Physiologie et de Pathologie Generale. (Paris, France) V.1-38, 1899-1945. For publisher information, see JOPHAN. Volume(issue)/page/year: 30,364,1932

安全

• 危险品运输编码: UN 3249
• 包装等级: III
• 危险类别: 6.1(b)

合成路线

101-41-7 ~% 76-94-8

文献：Foley, Louise H; Palermo, Robert; Dunten, Pete; Wang, Ping Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 8 p. 969 - 972

65749-05-5 57-13-6 ~% 76-94-8

文献：Foley, Louise H; Palermo, Robert; Dunten, Pete; Wang, Ping Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 8 p. 969 - 972

34009-61-5 ~% 76-94-8

文献：Dvornik et al. Arhiv za Kemiju, 1954 , vol. 26, p. 15,17

57-13-6 34009-61-5 ~% 76-94-8

文献：Bayer and Co. Patent: DE247952 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 926

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