1H-Benzimidazole,1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-, hydrochloride (1:1)
- 中文别名：盐酸氯咪唑
- 中文释义：盐酸氯咪唑;1-[(4-氯苯基)甲基]-2-(吡咯烷-1-基甲基)苯并咪唑盐酸盐
- 英文别名：1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole,hydrochloride;
Clemizole hydrochloride;
clemizole HCl
- CAS No.：1163-36-6
- 分子式：
C19H20ClN3.ClH
- 分子量：362.30
- 精确分子量：361.11100
- PSA：21.06000
- MDL：MFCD00051435
- InChI：InChI=1/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1-2,5-10H,3-4,11-14H2;1H
- 分子结构式：
物化性质
- 密度：
- 1.25 g/cm3
- 沸点：
- 506.1ºC at 760 mmHg
- 闪点：
- 259.9ºC
- 蒸汽压：
- 2.29E-10mmHg at 25°C
安全信息
- 密度：
- 1.25 g/cm3
- 沸点：
- 506.1ºC at 760 mmHg
- 闪点：
- 259.9ºC
- 蒸汽压：
- 2.29E-10mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DD6730000
- CHEMICAL NAME :
- Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-, monohydrochloride
- CAS REGISTRY NUMBER :
- 1163-36-6
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C19-H20-Cl-N3.Cl-H
- MOLECULAR WEIGHT :
- 362.33
- WISWESSER LINE NOTATION :
- T56 BN DNJ B1R DG& C1- AT5NTJ &GH
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 :
- 1950 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 49,18,1960
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 74 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 49,18,1960
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 837 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 49,18,1960
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 290 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic)
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 14,194,1959
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 75 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 49,18,1960
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 26 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 113,313,1958 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 182 gm/kg/26W-C
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - weight loss or decreased weight gain
- 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: 49,18,1960
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：46.26
2、 摩尔体积（cm3/mol）：143.5
3、 等张比容（90.2K）：366.3
4、 表面张力（dyne/cm）：42.4
5、 极化率（10-24cm3）：18.33
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:1
3.氢键受体数量:2
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积21.1
7.重原子数量:24
8.表面电荷:0
9.复杂度:377
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
