5-[2-(diethylammonio)ethyl]-3-(1-phenylpropyl)-1,2,4-oxadiazolediylium citrate
- 中文别名：5-[2-(二乙基氨基)乙基]-3-(1-苯丙基)-1,2,4-恶二唑二柠檬酸
- 中文释义：5-[2-(二乙基氨基)乙基]-3-(1-苯丙基)-1,2,4-恶二唑二柠檬酸
- 英文别名：N,N-diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine,2-hydroxypropane-1,2,3-tricarboxylic acid;
AF-634;
Proxazol citrate;
Pirecin;
Flou;
Toness;
Solacil;
Proxazole citrate;
Propaxoline;
Propaxolin;
Propaxolin citrate
- CAS No.：132-35-4
- 分子式：C63H91N9O17
- 分子量：1246.44674
- 精确分子量：479.22700
- PSA：174.29000
- InChI：The Key: WFAULHLDTDDABL-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 沸点：
- 407.1ºC at 760mmHg
- 闪点：
- 200ºC
- 蒸汽压：
- 7.75E-07mmHg at 25°C
安全信息
- 沸点：
- 407.1ºC at 760mmHg
- 闪点：
- 200ºC
- 蒸汽压：
- 7.75E-07mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- RO0689000
- CHEMICAL NAME :
- 1,2,4-Oxadiazole, 5-(2-(diethylamino)ethyl)-3-(alpha-ethylbenzyl)-, citrate
- CAS REGISTRY NUMBER :
- 132-35-4
- LAST UPDATED :
- 198706
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C17-H25-N3-O.C6-H8-O7
- MOLECULAR WEIGHT :
- 479.59
- WISWESSER LINE NOTATION :
- T5NO DNJ C2N2&2 EY2&R &QV1XQVQ1VQ
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 :
- 1400 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: 13,798,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 390 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: 13,798,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1270 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: 13,798,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 390 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: 13,798,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 720 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: 13,798,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 68 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: 13,798,1963
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:4
3.氢键受体数量:11
4.可旋转化学键数量:13
5.互变异构体数量:5
6.拓扑分子极性表面积174
7.重原子数量:34
8.表面电荷:0
9.复杂度:505
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:1
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:2
