3H-Naphth[1,2-d]imidazole,2-(4-methoxyphenyl)-3-(1-methylethyl)-
- 中文别名：托莫普罗
- 中文释义：托莫普罗;托那佐辛
- 英文别名：2-(4-methoxyphenyl)-3-propan-2-ylbenzo[e]benzimidazole;
Tomoxiprolum;
S085;
3-(1-methylethyl)-2-(4-methoxyphenyl)-3H-naphth<1,2-d>imidazole;
UNII-EZ948T2878;
Tomoxiprole;
MDL-035
- CAS No.：76145-76-1
- 分子式：C21H20N2O
- 分子量：316.43
- 精确分子量：316.15800
- PSA：27.05000
- InChI：The Key: XVDXNSRMHBAVAX-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.178g/cm3
- 沸点：
- 529.1ºC at 760 mmHg
- 闪点：
- 186.5ºC
- 折射率：
- 1.666
安全信息
- 密度：
- 1.178g/cm3
- 沸点：
- 529.1ºC at 760 mmHg
- 闪点：
- 186.5ºC
- 折射率：
- 1.666
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QK9343000
- CHEMICAL NAME :
- 3H-Naphth(1,2-d)imidazole, 2-(4-methoxyphenyl)-3-(1-methylethyl)-
- CAS REGISTRY NUMBER :
- 76145-76-1
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C21-H20-N2-O
- MOLECULAR WEIGHT :
- 316.43
- WISWESSER LINE NOTATION :
- T B566 CN ENJ DR DO1& EY1&1
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 :
- 15 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- EJDPD2 European Journal of Drug Metabolism and Pharmacokinetics. (Medecine et Hygiene, POB 229, CH-1211 Geneva 4, Switzerland) V.1- 1976- Volume(issue)/page/year: 10,161,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1500 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: 10,133,1985
- 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 :
- 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: 10,133,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1500 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: 10,133,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- >5 gm/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: 10,133,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 1500 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: 10,133,1985
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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）:5.5
2.氢键供体数量:1
3.氢键受体数量:2
4.可旋转化学键数量:3
5.互变异构体数量:2
6.拓扑分子极性表面积:37.9
7.重原子数量:24
8.表面电荷:0
9.复杂度:418
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
