阿洛巴比妥

阿洛巴比妥 基本信息
CAS号 52-43-7 分子式 C10H12N2O3
分子量 208.21400 精确质量  208.08500
PSA  75.27000 LogP  1.14860

基本信息 展开↓

CAS号:
52-43-7
3D弹球模型:
立即前往扯扯看
分子式:
C10H12N2O3
分子量:
208.21400
中文名称:
阿洛巴比妥
英文名称:
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
中文别名:
阿洛巴比妥;
待安;
5,5-二烯丙巴比妥酸
英文别名:
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione;
Allylbarbitural;
ALLOBARBITAL;
Dormallyl;
Diallylbarbituric acid;
Allobarbitone;
Diallylbarbital;
Barballyl;
Barbidal;
5,5-Diallylbarbituric acid;
Diallymal
精确分子量/精确质量:
208.08500
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。
EINECS:
200-140-4
InChI:
The Key: FDQGNLOWMMVRQL-UHFFFAOYSA-N

安全信息展开↓

危险类别码:
25
安全说明:
45

合成路线查看所有的合成路线

  • 67-52-7

    巴比妥酸

  • +

  • 106-95-6

    3-溴丙烯

  • ~55%

  • 52-43-7

    阿洛巴比妥

  • 3195-24-2

    二烯丙基丙二酸二乙酯

  • +

  • 57-13-6

    尿素

  • ~40%

  • 52-43-7

    阿洛巴比妥

  • 67-52-7

    巴比妥酸

  • +

  • 64-17-5

    乙醇

  • +

  • 127-09-3

    无水醋酸钠

  • +

  • 106-95-6

    3-溴丙烯

  • 52-43-7

    阿洛巴比妥

毒理性展开↓

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)

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: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

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