5-Phenyl-2-(4-Pyridyl)oxoazole methyl
- 中文别名：5-苯基-2-(4-吡啶基)噁唑甲酯
- 中文释义：5-苯基-2-(4-吡啶甲基鎓基)噁唑对甲苯磺盐
- 英文别名：4-methylbenzenesulfonate,2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;
Pyridinium,1-methyl-4-(5-phenyl-2-oxazolyl)-,p-toluenesulfonate;
Pyridinium,1-methyl-4-(5-phenyl-2-oxazolyl)-,salt with 4-methylbenzenesulfonic acid (1:1);
4-2-(5-Phenyloxazolyl)-1-methylpyridinium p-toluenesulfonate;
1-Methyl-4-(5-phenyl-2-oxazolyl)pyridinium p-toluenesulfonate;
2-(1-methylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole
- CAS No.：74718-18-6
- 分子式：C22H20N2O4S
- 分子量：408.4702
- 精确分子量：408.11400
- PSA：99.94000
- InChI：The Key: PIXCCZOFOOEFLW-UHFFFAOYSA-M
- 分子结构式：
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UU6610000
- CHEMICAL NAME :
- Pyridinium, 1-methyl-4-(5-phenyl-2-oxazolyl)-, p-toluenesulfonate
- CAS REGISTRY NUMBER :
- 74718-18-6
- LAST UPDATED :
- 198806
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C15-H13-N2-O.C7-H7-O3-S
- MOLECULAR WEIGHT :
- 408.50
- WISWESSER LINE NOTATION :
- T6NJ A1 D- BT5N COJ DR &WSO&R D1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - body temperature decrease
- REFERENCE :
- JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 47,401,1958
- 毒理学数据：
急性毒性：小鼠经腹膜腔LDL0：100mg/kg；
海关数据
中国海关编码：2934999090
- 概述：
- 2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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）:无
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:2
5.互变异构体数量:无
6.拓扑分子极性表面积95.5
7.重原子数量:29
8.表面电荷:0
9.复杂度:450
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:2
