美索哒嗪

美索哒嗪 基本信息
CAS号 5588-33-0 分子式 C21H26N2OS2
分子量 386.57400 精确质量  386.14900
PSA  68.06000 LogP  5.76970

基本信息 展开↓

CAS号:
5588-33-0
3D弹球模型:
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分子式:
C21H26N2OS2
分子量:
386.57400
中文名称:
美索哒嗪
英文名称:
mesoridazine
中文别名:
美索哒嗪;
甲砜哒嗪;
10-[2-(1-甲基哌啶-2-基)乙基]-2-甲基亚砜吩噻嗪
英文别名:
mesoridazine;
Mesoridazina;
Thioridazine-2-sulfoxide;
Lidanar;
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;
Tps23;
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine;
Mesoridazinum;
10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulphinylphenothiazine;
Lidanil;
Calodal;
Serentil;
Thioridazine thiomethyl sulfoxide;
10-{2-[(RS)1-methylpiperidin-2-yl]ethyl}-2-methylsulfinyl-10H-phenothiazine
精确分子量/精确质量:
386.14900
极性分子表面积/PSA:
68.06000
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: SLVMESMUVMCQIY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.3g/cm3
沸点:
570.5ºC at 760mmHg
闪点:
298.9ºC
折射率:
1.694

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    美索哒嗪

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SP1880000
CHEMICAL NAME :
Phenothiazine, 10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl) -
CAS REGISTRY NUMBER :
5588-33-0
LAST UPDATED :
199512
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C21-H26-N2-O-S2
MOLECULAR WEIGHT :
386.61
WISWESSER LINE NOTATION :
T C666 BN ISJ ESO&1 B2- BT6NTJ A

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
86 mg/kg
TOXIC EFFECTS :
Cardiac - arrhythmias (including changes in conduction)
REFERENCE :
JCPYDR Journal of Clinical Pyschopharmacology. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1981- Volume(issue)/page/year: 2,222,1982
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
42 mg/kg
TOXIC EFFECTS :
Vascular - regional or general arteriolar or venous dilation Lungs, Thorax, or Respiration - chronic pulmonary edema Blood - hemorrhage
REFERENCE :
ARGPAQ Archives of General Psychiatry. (AMA, 535 N. Dearborn St., Chicago,IL 60610) V.3- 1960- Volume(issue)/page/year: 34,955,1977
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
644 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: 19,363,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
509 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: 19,363,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
560 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: -,29,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
26 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: -,29,1972
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
800 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: 19,363,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
405 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: 19,363,1971 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
60480 mg/kg/72W-I
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Skin and Appendages - dermatitis, other (after systemic exposure) Related to Chronic Data - death
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 19,363,1971 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4738 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 103 (estimated) No. of Female Employees: 52 (estimated)

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):无

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:4

5.互变异构体数量:无

6.拓扑分子极性表面积:68.1

7.重原子数量:26

8.表面电荷:0

9.复杂度:502

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:2

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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