5H-Dibenzo[a,d]cycloheptene-5-carboxamide
- 中文别名：西替酰胺
- 中文释义：西替酰胺;苯骈烯庚酰胺
- 英文别名：11H-dibenzo[1,2-a:1',2'-e][7]annulene-11-carboxamide;
Citenamide;
Dibenzocycloheptatrien-5-carboxamid;
5H-Dibenzocyclohepten-5-carbonsaeureamid;
Dibenzo1,3,5-cycloheptatrien-5-carboxamid;
Cytenamide;
AY-15,613;
percentH-Dibenzocyclohepten-5-carboxamid
- CAS No.：10423-37-7
- 分子式：C16H13NO
- 分子量：0
- 精确分子量：235.10000
- PSA：43.09000
- InChI：The Key: HXQAPLNYYFQSFU-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.203g/cm3
- 沸点：
- 487.1ºC at 760 mmHg
- 闪点：
- 248.4ºC
- 折射率：
- 1.643
- 蒸汽压：
- 1.23E-09mmHg at 25°C
安全信息
- 密度：
- 1.203g/cm3
- 沸点：
- 487.1ºC at 760 mmHg
- 闪点：
- 248.4ºC
- 折射率：
- 1.643
- 蒸汽压：
- 1.23E-09mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HO7700000
- CHEMICAL NAME :
- 5H-Dibenzo(a,d)cycloheptene-5-carboxamide
- CAS REGISTRY NUMBER :
- 10423-37-7
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C16-H13-N-O
- MOLECULAR WEIGHT :
- 235.30
- WISWESSER LINE NOTATION :
- L C676 BHJ BVZ
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 :
- 1800 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,65,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 540 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,65,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1550 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,65,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 582 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: 7,88,1964
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 440 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,91,1972
海关数据
中国海关编码：2924299090
- 概述：
- 2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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:30.0%
- 申报要素：
- 品名, 成分含量, 用途, 包装
- 摘要/Summary：
- 2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
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）:2.9
2.氢键供体数量:1
3.氢键受体数量:1
4.可旋转化学键数量:1
5.互变异构体数量:3
6.拓扑分子极性表面积:43.1
7.重原子数量:18
8.表面电荷:0
9.复杂度:323
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
