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比沙可啶 | CAS603-50-9

比沙可啶
比沙可啶 基本信息
CAS号 603-50-9 分子式 C22H19NO4
分子量 361.39100 精确质量 361.13100
PSA 65.49000 LogP 4.11240
凯茵智采APP

基础参数

CAS号:
603-50-9
分子式:
C22H19NO4
分子量:
361.39100
中文名称:
比沙可啶
英文名称:
中文别名:
比沙可啶;盐酸普鲁卡因;双醋苯啶;4,4'-(2-吡啶亚甲基)双酚二乙酸酯
英文别名:
Bisacodyl;
Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester) (9CI);
Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (6CI,7CI);
Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (ester) (8CI);
4,4'-(2-Pyridylmethylene)diphenol diacetate;
Alophen;
Bicol;
Bis(p-acetoxyphenyl)-2-pyridylmethane;
Brocalax;
Broxalax;
Contralax;
Correctol Caplets;
Correctol Tablets;
DAMP;
Dulcolan;
Dulcolax;
Durolax;
Endokolat;
Eulaxan;
Feen-a-Mint Tablets;
Fenilaxan;
Fleet;
Godalax;
Hillcolax;
Ivilax;
LA96a;
Laco;
Laxadin;
Laxanin N;
Laxans;
Laxine;
Laxorex;
NSC 614826;
Neolax;
Nigalax;
Perilax;
Prepacol;
Pyrilax;
SK-Bisacodyl;
Sanvacual;
Stadalax;
Telemin;
Theralax;
Ulcol;
Videx;
Zetrax
精确分子量/精确质量:
361.13100
极性分子表面积/PSA:
65.49000
油水分配系数/LogP:
4.11240
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:
InChI=1/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

物化性质

外观与性状:白色至灰白色结晶粉末

密度:1.2 g/cm3

熔点:131 - 135ºC

沸点:492ºC

合成方法

制备方法

用于急、慢性便秘。栓剂直肠用药可用于肠镜检查、肠道X线检查或腹部手术前清洁肠道。

毒理学数据

CHEMICAL IDENTIFICATION

RTECS NUMBER :SM8750000

CHEMICAL NAME :Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (ester)

CAS REGISTRY NUMBER :603-50-9

BEILSTEIN REFERENCE NO. :0323727

LAST UPDATED :199701

DATA ITEMS CITED :11

MOLECULAR FORMULA :C22-H19-N-O4

MOLECULAR WEIGHT :361.42

WISWESSER LINE NOTATION :T6NJ BYR DOV1&R DOV1

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 :4320 mg/kg

TOXIC EFFECTS :Behavioral - altered sleep time (including change in righting reflex) Gastrointestinal - other changes Blood - changes in spleen

REFERENCE :TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 2,243,1960

TYPE OF TEST :LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :Oral

SPECIES OBSERVED :Rodent - mouse

DOSE/DURATION :17500 mg/kg

TOXIC EFFECTS :Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory stimulation Blood - hemorrhage

REFERENCE :TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 2,243,1960

TYPE OF TEST :LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :Intravenous

SPECIES OBSERVED :Rodent - mouse

DOSE/DURATION :80 mg/kg

TOXIC EFFECTS :Details of toxic effects not reported other than lethal dose value

REFERENCE :TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 2,243,1960

TYPE OF TEST :LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :Oral

SPECIES OBSERVED :Mammal - dog

DOSE/DURATION :>15 gm/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: -,854,1990

TYPE OF TEST :LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :Intravenous

SPECIES OBSERVED :Mammal - dog

DOSE/DURATION :40 mg/kg

TOXIC EFFECTS :Details of toxic effects not reported other than lethal dose value

REFERENCE :ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 3,19,1953

TYPE OF TEST :LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :Intravenous

SPECIES OBSERVED :Mammal - cat

DOSE/DURATION :40 mg/kg

TOXIC EFFECTS :Details of toxic effects not reported other than lethal dose value

REFERENCE :ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 3,19,1953

TYPE OF TEST :LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :Intravenous

SPECIES OBSERVED :Rodent - rabbit

DOSE/DURATION :40 mg/kg

TOXIC EFFECTS :Details of toxic effects not reported other than lethal dose value

REFERENCE :ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 3,19,1953 *** REVIEWS *** TOXICOLOGY REVIEW DAPOAG Deutsche Apotheker. (Postfach 1650, 6370 Oberusel/Taunas, Fed. Rep. Ger.) V.1- 1949- Volume(issue)/page/year: 27,151,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1651 No. of Facilities: 86 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 431 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - A1651 No. of Facilities: 132 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 2964 (estimated) No. of Female Employees: 1874 (estimated)

计算化学数据

1.疏水参数计算参考值(XlogP):3.8

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积:65.5

7.重原子数量:27

8.表面电荷:0

9.复杂度:457

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

安全信息

安全信息

海关代码:2942000000

危险类别码:R22;R36/37/38

安全说明:S26-S36

危险标志:Xi:Irritant

海关信息

TAG:比沙可啶,Bisacodyl,CAS603-50-9

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