普罗巴比妥

普罗巴比妥 基本信息
CAS号 76-76-6 分子式 C9H14N2O3
分子量 198.21900 精确质量  198.10000
PSA  75.27000 LogP  1.06240

基本信息 展开↓

CAS号:
76-76-6
3D弹球模型:
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分子式:
C9H14N2O3
分子量:
198.21900
中文名称:
普罗巴比妥
英文名称:
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
中文别名:
普罗巴比妥;
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
英文别名:
5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione;
Isopropyl ethyl barbituric acid;
5-ethyl-5-i-propyl barbituric acid;
Irenal;
5-ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione;
Ethylisopropylbarbituric acid;
Barbituric acid,5-ethyl-5-isopropyl;
PROBARBITAL;
Vasalgin;
5-Aethyl-5-isopropyl-barbitursaeure;
5-ethyl-5-isopropyl-barbituric acid;
Probarbitone;
5-ethyl-5-isopropyl-pyrimidine-2,4,6-trione
精确分子量/精确质量:
198.10000
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: HHLXJTDUHFBYAU-UHFFFAOYSA-N

物化性质展开↓

密度:
1.125g/cm3
折射率:
1.464

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ5425000
CHEMICAL NAME :
Barbituric acid, 5-ethyl-5-isopropyl-
CAS REGISTRY NUMBER :
76-76-6
BEILSTEIN REFERENCE NO. :
0167241
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C9-H14-N2-O3
MOLECULAR WEIGHT :
198.25
WISWESSER LINE NOTATION :
T6VMVMV FHJ FY1&1 F2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
110 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 - rabbit
DOSE/DURATION :
150 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 :
110 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 :
200 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 :
140 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
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - wild bird species
DOSE/DURATION :
24 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 21,315,1972 *** 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:2

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:14

8.表面电荷:0

9.复杂度:276

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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