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 |
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)
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
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