6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓

6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓 基本信息
CAS号 146-36-1 分子式 C17H17N
分子量 235.32400 精确质量  235.13600
PSA  3.24000 LogP  3.79310

基本信息 展开↓

CAS号:
146-36-1
3D弹球模型:
立即前往扯扯看
分子式:
C17H17N
分子量:
235.32400
中文名称:
6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓
英文名称:
6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine
中文别名:
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
精确分子量/精确质量:
235.13600
极性分子表面积/PSA:
3.24000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
205-667-3
InChI:
The Key: NYGHGTMKALXFIA-UHFFFAOYSA-N

物化性质展开↓

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

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 38274-14-5

    2,2′-双(溴甲基)-1,1′-联苯

  • +

  • 107-11-9

    烯丙胺

  • 146-36-1

    6-烯丙基-6,7-二氢-5H-二苯并[c,e]氮杂卓

毒理性展开↓

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。

海关数据查看详细

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展开↓

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

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