1H-Purine-2,6-dione,7-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-3,7-dihydro-1,3-dimethyl-
- 中文别名：氟鲁茶碱
- 中文释义：氟鲁茶碱
- 英文别名：7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;
Flufyllin;
Flufilina [Spanish];
1H-Purine-2,6-dione,7-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-3,7-dihydro-1,3-dimethyl;
Sgd 195 78;
Flufylline;
Flufyllinum [Latin];
Theophylline,7-(2-(4-(p-fluorobenzoyl)piperidino)ethyl);
7-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)theophylline;
Flufylline [INN]
- CAS No.：82190-91-8
- 分子式：
C21H24FN5O3
- 分子量：0
- 精确分子量：413.18600
- PSA：82.13000
- 分子结构式：
物化性质
- 密度：
- 1.39g/cm3
- 沸点：
- 632.8ºC at 760 mmHg
- 闪点：
- 336.5ºC
- 折射率：
- 1.662
安全信息
- 密度：
- 1.39g/cm3
- 沸点：
- 632.8ºC at 760 mmHg
- 闪点：
- 336.5ºC
- 折射率：
- 1.662
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH5624000
- CHEMICAL NAME :
- Theophylline, 7-(2-(4-(p-fluorobenzoyl)piperidino)ethyl)-
- CAS REGISTRY NUMBER :
- 82190-91-8
- LAST UPDATED :
- 198806
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C21-H24-F-N5-O3
- MOLECULAR WEIGHT :
- 413.50
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 149 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 34,1,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 12 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 34,1,1984
分子结构与计算化学数据
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:6
4.可旋转化学键数量:5
5.互变异构体数量:2
6.拓扑分子极性表面积:78.8
7.重原子数量:30
8.表面电荷:0
9.复杂度:676
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
