布芬宁盐酸盐

布芬宁盐酸盐 基本信息
CAS号 849-55-8 分子式 C19H26ClNO2
分子量 335.86800 精确质量  335.16500
PSA  52.49000 LogP  4.61790

基本信息 展开↓

CAS号:
849-55-8
3D弹球模型:
立即前往扯扯看
分子式:
C19H26ClNO2
分子量:
335.86800
中文名称:
布芬宁盐酸盐
英文名称:
NYLIDRIN HYDROCHLORIDE
中文别名:
布芬宁盐酸盐;
盐酸布酚宁
英文别名:
NYLIDRIN HYDROCHLORIDE;
Arlidin;
Arlibide;
arlidinhydrochloride;
dilatyl;
Nylidrin,HCl;
bupheninehydrochloride;
Buphedrin;
Dilatol;
dilatolhydrochloride;
nylidrine hydrochloride
精确分子量/精确质量:
335.16500
极性分子表面积/PSA:
52.49000
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。
贝尔斯坦号/MDL:
MFCD00035085
EINECS:
212-701-0
PubChem:
24277789
InChI:
InChI=1/C19H25NO2.ClH/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17;/h3-7,10-15,19-22H,8-9H2,1-2H3;1H

物化性质展开↓

熔点:
111ºC
其它信息:

1.      性状:未确定

2.      密度(g/mL,25/4):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,5.2kPa):未确定

7.      折射率:未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(kPa,25ºC):未确定

12.   饱和蒸气压(kPa,60ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:未确定

安全信息展开↓

危险类别码:
20/21/22
安全说明:
36
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO8300000
CHEMICAL NAME :
Benzyl alcohol, p-hydroxy-alpha-(1-((1-methyl-3-phenylpropyl)amino)et hyl)-, hydrochloride
CAS REGISTRY NUMBER :
849-55-8
LAST UPDATED :
199504
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C19-H25-N-O2.Cl-H
MOLECULAR WEIGHT :
335.91
WISWESSER LINE NOTATION :
QR DYQY1&MY1&2R &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 :
>4800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,538,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
380 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: -,351,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
37400 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #3542870
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 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: -,351,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
136 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 24,431,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
40 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: -,351,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6178 No. of Facilities: 36 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 357 (estimated) No. of Female Employees: 187 (estimated)
毒理学数据:

1、急性毒性:小鼠口经LD50250mg/kg;大鼠口经LD50>4800mg/kg

2、急性毒性:小鼠腹腔LD50136mg/kg;大鼠腹腔LD50380mg/kg

3、急性毒性:小鼠静脉LD5040mg/kg;大鼠LD5037400ug/kg

分子结构与计算化学数据展开↓

计算化学数据


1、   氢键供体数量:4

2、   氢键受体数量:3

3、   可旋转化学键数量:2

4、   互变异构体数量:7

5、   拓扑分子极性表面积(TPSA):52.5

6、   重原子数量:23

7、   表面电荷:0

8、   复杂度:296

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:3

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:2

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便