西替酰胺

西替酰胺 基本信息
CAS号 10423-37-7 分子式 C16H13NO
分子量 235.28100 精确质量  235.10000
PSA  43.09000 LogP  3.48790

基本信息 展开↓

CAS号:
10423-37-7
3D弹球模型:
立即前往扯扯看
分子式:
C16H13NO
分子量:
235.28100
中文名称:
西替酰胺
英文名称:
11H-dibenzo[1,2-a:1',2'-e][7]annulene-11-carboxamide
中文别名:
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
精确分子量/精确质量:
235.10000
极性分子表面积/PSA:
43.09000
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。
InChI:
The Key: HXQAPLNYYFQSFU-UHFFFAOYSA-N

物化性质展开↓

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

安全信息展开↓

海关代码:
2924299090

毒理性展开↓

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

海关数据查看详细

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展开↓

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

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