145-95-9

• 常用中文名：6H-Purine-6-thione,1,2,3,9-tetrahydro-, 3-oxide
• 常用英文名：6H-Purine-6-thione,1,2,3,9-tetrahydro-, 3-oxide
• CAS号：145-95-9
• 分子式：C₅H₄N₄OS
• 分子量：168.17600
• 发布时间：2016-11-26 22:33:12
• 更新时间：2024-01-19 16:46:06

名称

• 英文名: 3-hydroxy-7H-purine-6-thione
• 英文别名: 6-Mercaptopurine oxide; 6-Mercaptopurine 3-oxide; Mercaptopurine 3-N-oxide; 6-Mercaptopurine 3-N-oxide; 6-Mercapto-purin-3-N-oxid; 6-Mercapto-purin-3-oxid; FDA 0188; Purin-6-thiol,3-N-oxide; Purine-6-thiol,3-oxide; 3-oxy-1,7(9)-dihydro-purine-6-thione

物化性质

• 密度: 1.93g/cm3
• 沸点: 583.2ºC at 760mmHg
• 分子式: C₅H₄N₄OS
• 分子量: 168.17600
• 闪点: 306.5ºC
• 精确质量: 168.01100
• PSA: 105.83000
• LogP: 0.67510
• 蒸汽压: 1.91E-14mmHg at 25°C
• 折射率: 1.945
• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.2

  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:0

  5.互变异构体数量:3

  6.拓扑分子极性表面积96.6

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:219

  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 : UP0525000 CHEMICAL NAME : Purin-6-thiol, 3-N-oxide CAS REGISTRY NUMBER : 145-95-9 LAST UPDATED : 198910 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C5-H4-N4-O-S MOLECULAR WEIGHT : 168.19 WISWESSER LINE NOTATION : T56 BM DN FN HNJ FO ISH 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 : 250 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 100 mg/kg SEX/DURATION : female 11 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - urogenital system REFERENCE : ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 100 mg/kg SEX/DURATION : female 11 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetal death REFERENCE : ARPAAQ Archives of Pathology. (Chicago, IL) V.5(3)-50(3), 1928-50; V.70-99, 1960-75. For publisher information, see APLMAS. Volume(issue)/page/year: 86,395,1968