77658-97-0

• 常用中文名：阿那昔酮
• 常用英文名：1,2,4-Triazolidine-3,5-dione,1,2,4-tris(2-oxiranylmethyl)-
• CAS号：77658-97-0
• 分子式：C₁₁H₁₅N₃O₅
• 分子量：269.25400
• 发布时间：2018-10-02 21:39:47
• 更新时间：2024-01-05 18:47:10

名称

• 中文名: 阿那昔酮
• 英文名: 1,2,4-tris(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
• 英文别名: EINECS 278-745-8; Anaxirone; Anaxirona [Spanish]; Anaxironum [Latin]; Triglycidylurazole; 1,2,4-Triglycidyl urazol

物化性质

• 密度: 1.596g/cm3
• 沸点: 405.8ºC at 760 mmHg
• 分子式: C₁₁H₁₅N₃O₅
• 分子量: 269.25400
• 闪点: 199.2ºC
• 精确质量: 269.10100
• PSA: 86.52000
• 折射率: 1.639
• 计算化学:

  1.疏水参数计算参考值（XlogP）:-1.4

  2.氢键供体数量:0

  3.氢键受体数量:5

  4.可旋转化学键数量:6

  5.互变异构体数量:无

  6.拓扑分子极性表面积:81.4

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:399

  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:3

  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 : XZ5437000 CHEMICAL NAME : 1,2,4-Triazolidine-3,5-dione, 1,2,4-tris(oxiranylmethyl)- CAS REGISTRY NUMBER : 77658-97-0 LAST UPDATED : 199703 DATA ITEMS CITED : 6 MOLECULAR FORMULA : C11-H15-N3-O5 MOLECULAR WEIGHT : 269.29 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 250 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 9,209,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 80 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EJCODS European Journal of Cancer and Clinical Oncology. (Pergamon Press, c/o Elsevier Science, 660 White Plains Rd., Tarrytown, NY 10591) V.17(7)- 25, 1981-89. For publisher information, see EJCAEL Volume(issue)/page/year: 20,1187,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 40 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 27,67,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 70 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 9,209,1984 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 60 mg/kg TOXIC EFFECTS : Blood - hemorrhage REFERENCE : CCPHDZ Cancer Chemotherapy and Pharmacology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1978- Volume(issue)/page/year: 27,361,1991 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 75 mg/kg/3D-I TOXIC EFFECTS : Gastrointestinal - hypermotility, diarrhea Blood - thrombocytopenia Related to Chronic Data - death REFERENCE : CCPHDZ Cancer Chemotherapy and Pharmacology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1978- Volume(issue)/page/year: 27,361,1991