美沙吡林

美沙吡林 基本信息
CAS号 91-80-5 分子式 C14H19N3S
分子量 261.38600 精确质量  261.13000
PSA  47.61000 LogP  2.71130

基本信息 展开↓

CAS号:
91-80-5
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分子式:
C14H19N3S
分子量:
261.38600
中文名称:
美沙吡林
英文名称:
methapyrilene
中文别名:
美沙吡林
英文别名:
methapyrilene;
Restryl;
Thenylpyramine;
N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;
Paradormalene;
Methapyrilen;
Semikon;
Pyrinistol;
Thionylan;
Pyrinistab;
Thenylene;
metapyrilene;
Tenalin
精确分子量/精确质量:
261.13000
极性分子表面积/PSA:
47.61000
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: HNJJXZKZRAWDPF-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
无色液体
沸点:
173 - 175ºC at 3 mm Hg

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 :
UT1400000
CHEMICAL NAME :
Pyridine, 2-((2-(dimethylamino)ethyl)-2-thenylamino)-
CAS REGISTRY NUMBER :
91-80-5
BEILSTEIN REFERENCE NO. :
0220729
LAST UPDATED :
199706
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C14-H19-N3-S
MOLECULAR WEIGHT :
261.42
WISWESSER LINE NOTATION :
T6NJ BN2N1&1&1- BT5SJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - excitement Behavioral - aggression
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
182 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
77 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
375 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold

MUTATION DATA

TYPE OF TEST :
Mutation in mammalian somatic cells
TEST SYSTEM :
Rodent - mouse Lymphocyte
DOSE/DURATION :
100 mg/L
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 5,420,1983

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):2.6

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积:47.6

7.重原子数量:18

8.表面电荷:0

9.复杂度:235

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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