丁巴比妥

丁巴比妥 基本信息
CAS号 77-28-1 分子式 C10H16N2O3
分子量 212.24600 精确质量 　212.11600
PSA 　75.27000 LogP 　1.59660
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
77-28-1
3D弹球模型：
立即前往扯扯看
分子式：
C10H16N2O3
分子量：
212.24600
中文名称：
丁巴比妥
英文名称：
BUTETHAL--DEA SCHEDULE III ITEM
中文别名：
丁巴比妥
英文别名：
BUTETHAL--DEA SCHEDULE III ITEM;
butobarbitone;
Soneryl;
Budorm;
Hyperbutal;
Longanoct;
Butabarbitol;
Meonal;
Monodorm;
5-ethyl-5-n-butylbarbituric acid;
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione;
Sonerile;
butobarbital;
Etoval;
5-n-butyl-5-ethylbarbituric acid;
Neonal
精确分子量/精确质量：
212.11600
极性分子表面积/PSA：
75.27000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: STDBAQMTJLUMFW-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法

用于生化研究。医药镇静剂。

用途简介

用途

用于生化研究。医药镇静剂。      

物化性质展开↓

密度：
1.09g/cm3
折射率：
1.46
存储条件/存储方法：
库房通风低温干燥,与食品原料分开存放
其它信息：

1.                性状：白色细结晶粉末。微苦。在相对湿度90%以上时微吸湿。

2.                密度（g/mL,25/4℃）：未确定

3.                相对蒸汽密度（g/mL,空气=1）：未确定

4.                熔点（ºC）：124～127

5.                沸点（ºC,常压）：未确定

6.                沸点（ºC,5.2kPa）：未确定

7.                折射率：未确定

8.                闪点（ºC）：未确定

9.                比旋光度（º）：未确定

10.            自燃点或引燃温度（ºC）：未确定

11.            蒸气压（kPa,25ºC）：未确定

12.            饱和蒸气压（kPa,60ºC）：未确定

13.            燃烧热（KJ/mol）：未确定

14.            临界温度（ºC）：未确定

15.            临界压力（KPa）：未确定

16.            油水（辛醇/水）分配系数的对数值：未确定

17.            爆炸上限（%,V/V）：未确定

18.            爆炸下限（%,V/V）：未确定

19.            溶解性：易溶于乙醇和乙醚，几乎不溶于水，不溶于石油醚和脂肪烃类。

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2933530012

合成路线查看所有的合成路线

  • 133-08-4

    正丁基丙二酸二乙酯

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  • 77-28-1

    丁巴比妥

  • 596-76-9

    diethyl 2-butyl-2-ethylpropanedioate

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    尿素

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    丁巴比妥

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ1575000
CHEMICAL NAME :
Barbituric acid, 5-butyl-5-ethyl-
CAS REGISTRY NUMBER :
77-28-1
BEILSTEIN REFERENCE NO. :
0201786
LAST UPDATED :
199612
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C10-H16-N2-O3
MOLECULAR WEIGHT :
212.28
WISWESSER LINE NOTATION :
T6VMVMV FHJ F4 F2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - other changes
REFERENCE :
CTOXAO Clinical Toxicology. (New York, NY) V.1-18, 1968-81. For publisher information, see JTCTDW. Volume(issue)/page/year: 2,133,1969
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
166 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Behavioral - coma Gastrointestinal - nausea or vomiting
REFERENCE :
BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 1,1238,1955
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
135 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 44,325,1932
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Behavioral - sleep
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 92,305,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
320 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 89,356,1947
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression Nutritional and Gross Metabolic - body temperature decrease
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: 33,43,1928
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 44,337,1932
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
115 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
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: 44,325,1932
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JACSAT Journal of the American Chemical Society. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1879- Volume(issue)/page/year: 45,243,1923
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JACSAT Journal of the American Chemical Society. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1879- Volume(issue)/page/year: 57,1961,1935 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1300 mg/kg
SEX/DURATION :
female 7-19 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
EXPEAM Experientia. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1945- Volume(issue)/page/year: 33,499,1977
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
28 mg/kg
SEX/DURATION :
male 7 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
IJEBA6 Indian Journal of Experimental Biology. (Publications & Information Directorate, CSIR, Hillside Rd., New Delhi 110 012, India) V.1- 1963- Volume(issue)/page/year: 16,316,1978 *** REVIEWS *** TOXICOLOGY REVIEW PHREA7 Physiological Reviews. (American Physiological Soc., 9650 Rockville Pike, Bethesda, MD 20814) V.1- 1921- Volume(issue)/page/year: 19,472,1939

分子结构与计算化学数据展开↓

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:4

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:15

8.表面电荷:0

9.复杂度:279

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

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  • 57-13-6

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  • 133-08-4

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