2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-1-methyl-5-phenyl-
- 中文别名：甲基苯巴比妥
- 中文释义：甲基苯巴比妥;甲苯比妥
- 英文别名：mephobarbital;
5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione;
Mephobarbital
- CAS No.：115-38-8
- 分子式：
C13H14N2O3
- 分子量：246.26
- 精确分子量：246.10000
- PSA：66.48000
- MDL：MFCD00270034
- InChI：InChI=1/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
- 分子结构式：
物化性质
- 外观与性状：
- 白色结晶固体
- 密度：
- 1.211 g/cm3
- 熔点：
- 176ºC
- 沸点：
- 395.9ºC at 760 mmHg
- 闪点：
- 193.2ºC
- 折射率：
- 1.543
- 蒸汽压：
- 5.62E-07mmHg at 25°C
- 其它信息：
1.熔点（℃）：176。
安全信息
- 外观与性状：
- 白色结晶固体
- 密度：
- 1.211 g/cm3
- 熔点：
- 176ºC
- 沸点：
- 395.9ºC at 760 mmHg
- 闪点：
- 193.2ºC
- 折射率：
- 1.543
- 蒸汽压：
- 5.62E-07mmHg at 25°C
- 其它信息：
1.熔点（℃）：176。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CQ6650000
- CHEMICAL NAME :
- Barbituric acid, 5-ethyl-1-methyl-5-phenyl-
- CAS REGISTRY NUMBER :
- 115-38-8
- BEILSTEIN REFERENCE NO. :
- 0256144
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C13-H14-N2-O3
- MOLECULAR WEIGHT :
- 246.29
- WISWESSER LINE NOTATION :
- T6VMVNV FHJ D1 F2 FR
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 130 mg/kg
- TOXIC EFFECTS :
- Behavioral - anticonvulsant
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 5,237,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HPPAAL Helvetica Physiologia et Pharmacologica Acta. (Basel, Switzerland) V.1-26, 1943-68. Discontinued. Volume(issue)/page/year: 19,241,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 230 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,851,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 400 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,851,1982 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 3360 mg/kg
- SEX/DURATION :
- female 1-40 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 2,839,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84700 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84700 No. of Facilities: 10 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 340 (estimated) No. of Female Employees: 180 (estimated)
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：64.13
2、 摩尔体积（cm3/mol）：203.2
3、 等张比容（90.2K）：520.9
4、 表面张力（dyne/cm）：43.1
5、 极化率（10-24cm3）：25.42
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:1
3.氢键受体数量:3
4.可旋转化学键数量:2
5.互变异构体数量:3
6.拓扑分子极性表面积66.5
7.重原子数量:18
8.表面电荷:0
9.复杂度:388
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:1
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
