52-43-7

52-43-7结构式
52-43-7结构式

化源商城直购

中文名 阿洛巴比妥
英文名 5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
中文别名 待安
5,5-二烯丙巴比妥酸
英文别名 Allylbarbitural
ALLOBARBITAL
Dormallyl
Diallylbarbituric acid
Allobarbitone
Diallylbarbital
Barballyl
Barbidal
5,5-Diallylbarbituric acid
Diallymal
密度 1.2420 (rough estimate)
沸点 347.41°C (rough estimate)
熔点 171-173°
分子式 C10H12N2O3
分子量 208.21400
精确质量 208.08500
PSA 75.27000
LogP 1.14860
折射率 1.4830 (estimate)
储存条件 2-8°C
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: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:315

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

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ3325000
CHEMICAL NAME :
Barbituric acid, 5,5-diallyl-
CAS REGISTRY NUMBER :
52-43-7
LAST UPDATED :
199707
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C10-H12-N2-O3
MOLECULAR WEIGHT :
208.24
WISWESSER LINE NOTATION :
T6VMVMV FHJ F2U1 F2U1

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 :
121 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
REFERENCE :
PHARAT Pharmazie. (VEB Verlag Volk und Gesundheit, Neue Gruenstr. 18, Berlin DDR-1020, Ger. Dem. Rep.) V.1- 1946- Volume(issue)/page/year: 8,913,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
110 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 152,341,1930
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
85 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AITDAQ Archiwum Immunologii i Terapii Doswiadczalnej. (Warsaw, Poland) V.1-9, 1953-61. For publisher information, see AITEAT. Volume(issue)/page/year: 7,95,1959
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - excitement
REFERENCE :
HDTU** "Pharmakologische Prufung von Analgetika, Dissertation," Herrlen, G., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1933 Volume(issue)/page/year: -,-,1933
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
218 mg/kg
TOXIC EFFECTS :
Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,2161,1982
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1289,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic
REFERENCE :
JPHAA3 Journal of the American Pharmaceutical Association. (Washington, DC) V.1-28, 1912-39; New series: V.1-17, 1961-77. Volume(issue)/page/year: 25,597,1936
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
147 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 13,791,1979 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1400 mg/kg/35D-C
TOXIC EFFECTS :
Liver - other changes Kidney, Ureter, Bladder - other changes Blood - normocytic anemia
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,2161,1982 *** 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 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80391 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated)

危害码 (欧洲) T
风险声明 (欧洲) 25
安全声明 (欧洲) 45
危险品运输编码 UN 2811 6.1/PG 3
WGK德国 3
RTECS号 CQ3325000
包装等级 III

~55%

52-43-7结构式

52-43-7

文献:Kotha, Sambasivarao; Deb, Ashoke Chandra Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008 , vol. 47, # 7 p. 1120 - 1134

~40%

52-43-7结构式

52-43-7

文献:Arai; Tamura; Kawai; Nakajima Chemical and Pharmaceutical Bulletin, 1989 , vol. 37, # 11 p. 3117 - 3118

~%

52-43-7结构式

52-43-7

文献:Shimo; Wakamatsu Journal of Organic Chemistry, 1959 , vol. 24, p. 19 Yuki Gosei Kagaku Kyokaishi, 1959 , vol. 17, p. 232,236 Chem.Abstr., 1959 , p. 18958

~%

详细
文献:Ges. f. chem. Ind. Basel Patent: DE268158 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 933