5H-Dibenz[c,e]azepine,6,7-dihydro-6-(2-propen-1-yl)-
- 中文别名：6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓
- 中文释义：6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓;6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine
- 英文别名：6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine;
Azapetine;
5H-DIBENZ(c,e)AZEPINE,6-ALLYL-6,7-DIHYDRO;
Azapetine (BAN);
Azapetina [Italian];
6-allyl-6,7-dihydro-5H-dibenz[c,e]azepine;
6-allyl-6,7-dihydro-5H-dibenzo[c,e]azepine;
EINECS 205-667-3;
6-Allyl-6,7-dihydro-5H-dibenzazepin;
Ilidar Base
- CAS No.：146-36-1
- 分子式：C17H17N
- 分子量： 235.35
- 精确分子量：235.13600
- PSA：3.24000
- InChI：The Key: NYGHGTMKALXFIA-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.05g/cm3
- 沸点：
- 364.5ºC at 760mmHg
- 闪点：
- 157.1ºC
- 折射率：
- 1.59
- 蒸汽压：
- 1.67E-05mmHg at 25°C
- 存储条件/存储方法：
- 通风低温干燥,与库房食品原料分开存放
安全信息
- 密度：
- 1.05g/cm3
- 沸点：
- 364.5ºC at 760mmHg
- 闪点：
- 157.1ºC
- 折射率：
- 1.59
- 蒸汽压：
- 1.67E-05mmHg at 25°C
- 存储条件/存储方法：
- 通风低温干燥,与库房食品原料分开存放
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HN7200000
- CHEMICAL NAME :
- 5H-Dibenz(c,e)azepine, 6-allyl-6,7-dihydro-
- CAS REGISTRY NUMBER :
- 146-36-1
- BEILSTEIN REFERENCE NO. :
- 0194617
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C17-H17-N
- MOLECULAR WEIGHT :
- 235.35
- WISWESSER LINE NOTATION :
- T B676 IN JHJ I2U1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 460 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 98,702,1959
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 210 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 725 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 27 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 600 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 26 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- 毒理学数据：
口服-小鼠 LD50: 460 毫克/公斤; 腹腔-小鼠 LD50: 210 毫克/公斤。
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
分子结构数据
1、 摩尔折射率：75.65
2、 摩尔体积（cm3/mol）：224.0
3、 等张比容（90.2K）：560.1
4、 表面张力（dyne/cm）：39.0
5、 极化率（10-24cm3）：29.99
计算化学数据
1.疏水参数计算参考值（XlogP）:3.6
2.氢键供体数量:0
3.氢键受体数量:1
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3.2
7.重原子数量:18
8.表面电荷:0
9.复杂度:261
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
