1H-Pyrrole-2,5-dione,3-hydroxy-4-[2-(4-pyridinyl)-4-thiazolyl]-
- 中文别名：肥酸 1,6-二异氰酸基己烷 2,2-二甲基丙烷-1,3-二醇乙烯二醇
- 中文释义：肥酸 1,6-二异氰酸基己烷 2,2-二甲基丙烷-1,3-二醇乙烯二醇
- 英文别名：3-hydroxy-4-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrole-2,5-dione;
1H-Pyrrole-2,5-dione,4-hydroxy-3-(2-(pyridyl)-4-thiazolyl);
Maleimide,4-hydroxy-3-(2-(pyridyl)-4-thiazolyl);
4-Hydroxy-3-(2-(pyridyl)-4-thiazolyl)-1H-pyrrole-2,5-dione;
5-hydroxy-4-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyrrole-2,3-dione;
3-Hydroxy-4-[2-(4-pyridyl)thiazol-4-yl]-3-pyrroline-2,5-dione
- CAS No.：80653-76-5
- 分子式：
C12H7N3O3S
- 分子量：273.2673
- 精确分子量：273.02100
- PSA：123.91000
- InChI：The Key: BDWBDLQAZWMUJE-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.613g/cm3
- 折射率：
- 1.719
安全信息
- 密度：
- 1.613g/cm3
- 折射率：
- 1.719
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UX9626500
- CHEMICAL NAME :
- 1H-Pyrrole-2,5-dione, 4-hydroxy-3-(2-(pyridyl)-4-thiazolyl)-
- CAS REGISTRY NUMBER :
- 80653-76-5
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C12-H7-N3-O3-S
- MOLECULAR WEIGHT :
- 273.28
- WISWESSER LINE NOTATION :
- T6NJ D- BT5N CSJ E- DTVMVJ EQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 26,700,1983
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 531 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 26,700,1983
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:0.4
2.氢键供体数量:2
3.氢键受体数量:6
4.可旋转化学键数量:2
5.互变异构体数量:8
6.拓扑分子极性表面积:120
7.重原子数量:19
8.表面电荷:0
9.复杂度:446
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
