2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-phenyl-
- 中文别名：苯甲比妥
- 中文释义：苯甲比妥;苯甲巴比妥
- 英文别名：5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione;
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
- CAS No.：76-94-8
- 分子式：
C11H10N2O3
- 分子量：218.21
- 精确分子量：218.06900
- PSA：75.27000
- InChI：The Key: LSAOZCAKUIANSQ-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.278g/cm3
- 折射率：
- 1.552
安全信息
- 密度：
- 1.278g/cm3
- 折射率：
- 1.552
毒理性
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
分子结构与计算化学数据
计算化学数据
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
