52-43-7

• 常用中文名：阿洛巴比妥
• 常用英文名：5,5-Diallylbarbituric acid
• CAS号：52-43-7
• 分子式：C₁₀H₁₂N₂O₃
• 分子量：208.21400
• 相关类别： 原料药 神经系统用药 其它神经系统用药
• 发布时间：2018-08-03 11:31:19
• 更新时间：2024-01-02 18:43:28

名称

• 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

物化性质

• 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

毒性和生态

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)

安全

• 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

合成路线

67-52-7 106-95-6 ~55% 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

3195-24-2 57-13-6 ~40% 52-43-7

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

412341-48-1 ~% 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

67-52-7 64-17-5 127-09-3 106-95-6 ~% 详细

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

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