2H-1,2,4-Benzothiadiazine-7-sulfonamide,6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide
- 中文别名：环戊噻嗪
- 中文释义：环戊噻嗪;环戊甲噻嗪;3-环戊甲基-6-氯-3,4-二氢-2H-1,2,4-苯并噻二嗪-7-磺酰胺 1,1-二氧化物
- 英文别名：Cyclopenthiazide;
6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
- CAS No.：742-20-1
- 分子式：
C13H18ClN3O4S2
- 分子量：379.88
- 精确分子量：379.04300
- PSA：135.12000
- InChI：InChI=1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)
- 分子结构式：
物化性质
- 外观与性状：
- 晶体
- 密度：
- 1.471 g/cm3
- 熔点：
- 238-242ºC
- 沸点：
- 605.6ºC at 760 mmHg
- 闪点：
- 320.1ºC
- 折射率：
- 1.6
安全信息
- 外观与性状：
- 晶体
- 密度：
- 1.471 g/cm3
- 熔点：
- 238-242ºC
- 沸点：
- 605.6ºC at 760 mmHg
- 闪点：
- 320.1ºC
- 折射率：
- 1.6
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- DK8750000
- CHEMICAL NAME :
- 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide
- CAS REGISTRY NUMBER :
- 742-20-1
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C13-H18-Cl-N3-O4-S2
- MOLECULAR WEIGHT :
- 379.91
- WISWESSER LINE NOTATION :
- T66 BSWM EM DHJ HG ISZW D1- AL5TJ
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 :
- 1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. (Yakugyo Jihosha, Inaoka Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo 101, Japan) V.1- 1959- Volume(issue)/page/year: 21,775,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 142 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: 131,325,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,314,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 232 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: 131,325,1961
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:3
3.氢键受体数量:7
4.可旋转化学键数量:3
5.互变异构体数量:无
6.拓扑分子极性表面积:135
7.重原子数量:23
8.表面电荷:0
9.复杂度:637
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:1
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
