盐酸安非拉酮

盐酸安非拉酮 基本信息
CAS号 134-80-5 分子式 C13H20ClNO
分子量 241.75700 精确质量  241.12300
PSA  20.31000 LogP  3.40160

基本信息 展开↓

CAS号:
134-80-5
3D弹球模型:
立即前往扯扯看
分子式:
C13H20ClNO
分子量:
241.75700
中文名称:
盐酸安非拉酮
英文名称:
diethylpropion hydrochloride
中文别名:
盐酸安非拉酮;
安非拉酮盐酸盐;
2-(二乙基氨基)-1-苯基-1-丙酮盐酸盐
英文别名:
diethylpropion hydrochloride;
Diethylpropion Hydrochloride;
2-(diethylamino)-1-phenylpropan-1-one,hydrochloride
精确分子量/精确质量:
241.12300
极性分子表面积/PSA:
20.31000
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:
205-156-5
PubChem:
24857516
InChI:
The Key: ICFXZZFWRWNZMA-UHFFFAOYSA-N

物化性质展开↓

密度:
0.972g/cm3
熔点:
180-181ºC
沸点:
292ºC at 760mmHg
闪点:
95.4ºC
蒸汽压:
0.00189mmHg at 25°C

安全信息展开↓

海关代码:
2922399090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UH0360000
CHEMICAL NAME :
Propiophenone, 2-(diethylamino)-, hydrochloride
CAS REGISTRY NUMBER :
134-80-5
LAST UPDATED :
199606
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C13-H19-N-O.Cl-H
MOLECULAR WEIGHT :
241.79
WISWESSER LINE NOTATION :
2N2&Y1&VR &GH

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 :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 17,373,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
139 mg/kg
TOXIC EFFECTS :
Behavioral - excitement
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 17,121,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
385 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 17,373,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
160 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 17,373,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
450 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - excitement Skin and Appendages - hair
REFERENCE :
APSXAS Acta Pharmaceutica Suecica. (Apotekarsocieteten-Farmacevtiska Foereningen, Box 1136, S-111, 81 Stockholm, Sweden) V.1- 1964- Volume(issue)/page/year: 4,37,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 17,182,1960

海关数据查看详细

中国海关编码:2922399090

概述:
2922399090 其他氨基醛、氨基酮及其盐(包括氨基醌及其盐,但含有一种以上含氧基的除外). 增值税率:17.0% 退税率:9.0% 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary:
2922399090 other amino-aldehydes, amino-ketones and amino-quinones, other than those containing more than one kind of oxygen function; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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:63.12

2、  摩尔体积(cm3/mol):211.1

3、  等张比容(90.2K):514.4

4、  表面张力(dyne/cm):35.2

5、  极化率(10-24cm3):25.02

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:1

3.氢键受体数量:2

4.可旋转化学键数量:5

5.互变异构体数量:2

6.拓扑分子极性表面积20.3

7.重原子数量:16

8.表面电荷:0

9.复杂度:193

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:2

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