硫酸氯喹

硫酸氯喹 基本信息
CAS号 132-73-0 分子式 C18H28ClN3O4S
分子量 417.95100 精确质量  417.14900
PSA  111.14000 LogP  5.31160

基本信息 展开↓

CAS号:
132-73-0
分子式:
C18H28ClN3O4S
分子量:
417.95100
中文名称:
硫酸氯喹
英文名称:
chloroquine sulfate
中文别名:
硫酸氯喹;
Benzidamine hcl;
3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-amine hydrochloride (1:1);
Benzidamine hydrochloride;
1-Propanamine,N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-, hydrochloride (1:1);
benzydamine hydrochloride;
Naphthol AS-BO;
Diphenyl mono-o-xenyl phosphate;
Diphenyl o-biphenylyl phosphate;
Diphenyl-o-biphenylyl phosphate;
Dow 5;
Dow plasticizer 5;
NSC 2889;
Phosphoric acid, (1,1'-biphenyl)-2-yl diphenyl ester;
o-Phenylphenyl bisphenyl phosphate;
o-Phenylphenyl diphenyl phosphate;
o-Xenyl diphenyl phosphate;
biphenyl-2-yl diphenyl phosphate;
sodium o-phenylphenolate;
o-phenylphenol, sodium deriv.;
Sodium o-phenylphenoxide;
Biphenylol, sodium salt;
Hydroxydiphenyl, sodium salt;
Phenylphenol, sodium salt;
SOPP;
stopmold b;
topane;
O-Phenyl phenol sodium salt tetrahyate;
sodium biphenyl-2-olate;
sodium biphenyl-2-olate hydrate (1:1:4);
biphenyl-2-olate;
[1,1'-biphenyl]-2-ol, sodium salt (1:1);
Ortho-phenylphenol,sodium salt;
2-hydroxybiphenyl sodium salt tetrahydrate;
2-hydroxybiphenyl sodium salt;
Antioxi
英文别名:
chloroquine sulfate;
Nivaquine;
EINECS 205-077-6;
Chlorquine sulfate;
Chloroquine sulphate;
Lariago;
Cisplaquin;
Chloroquine sulfate;
Chloroquin sulfate;
4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine,sulfuric acid
精确分子量/精确质量:
417.14900
极性分子表面积/PSA:
111.14000
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:
205-077-6
InChI:
InChI=1/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)

生产制备方法及用途展开↓

制备方法


用作抗疟药。

用途简介


用途


用作抗疟药。

物化性质展开↓

密度:
0.773 g/mL at 25 °C(lit.)
沸点:
84-86 °C35 mm Hg(lit.)
闪点:
99 °F
折射率:
n20/D 1.434(lit.)
蒸汽压:
1.15E-08mmHg at 25°C

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VB2635000
CAS REGISTRY NUMBER :
132-73-0
LAST UPDATED :
199112
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C18-H26-Cl-N3.H2-O4-S
MOLECULAR WEIGHT :
418.00

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
154 mg/kg/11W-I
TOXIC EFFECTS :
Skin and Appendages - hair
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - mydriasis (pupillary dilation) Behavioral - coma Cardiac - cardiomyopathy including infarction

MUTATION DATA

TYPE OF TEST :
Phage inhibition capacity
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
5 mg/plate
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 222,311,1989

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:97.43

2、  摩尔体积(cm3/mol):97.43

3、  等张比容(90.2K):741.3

4、  表面张力(dyne/cm):43.9

5、  极化率(10-24cm3):38.62

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:3

3.氢键受体数量:7

4.可旋转化学键数量:8

5.互变异构体数量:3

6.拓扑分子极性表面积111

7.重原子数量:27

8.表面电荷:0

9.复杂度:390

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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