2-Propanol,1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-
- 中文别名：阿普洛尔
- 中文释义：阿普洛尔;1-(异丙基氨基)-3-(2-烯丙基苯氧基)-2-丙醇;心得舒
- 英文别名：alprenolol;
Alpheprol;
Alprenolol;
ALLPRENOLOL
- CAS No.：13655-52-2
- 分子式：
C15H23NO2
- 分子量：249.35
- 精确分子量：249.17300
- PSA：41.49000
- InChI：The Key: PAZJSJFMUHDSTF-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.007g/cm3
- 沸点：
- 383.4ºC at 760mmHg
- 闪点：
- 185.7ºC
- 蒸汽压：
- 1.46E-06mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
安全信息
- 密度：
- 1.007g/cm3
- 沸点：
- 383.4ºC at 760mmHg
- 闪点：
- 185.7ºC
- 蒸汽压：
- 1.46E-06mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UA5350000
- CHEMICAL NAME :
- 2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-
- CAS REGISTRY NUMBER :
- 13655-52-2
- LAST UPDATED :
- 199606
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C15-H23-N-O2
- MOLECULAR WEIGHT :
- 249.39
- WISWESSER LINE NOTATION :
- 1Y1&M1YQ1OR B2U1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 210 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- UGLAAD Ugeskrift for Laeger. Doctor's Weekly. (Almindelige Danske Laegeforening, Esplanaden 8C4, 1045 Copenhagen K, Denmark) V.1- 1839- Volume(issue)/page/year: 139,2817,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 90 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 18,151,1983
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 20 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - sympathomimetic
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 27,1022,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 184 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 8,137,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 102 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 8,137,1974
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:2
3.氢键受体数量:3
4.可旋转化学键数量:8
5.互变异构体数量:无
6.拓扑分子极性表面积:41.5
7.重原子数量:18
8.表面电荷:0
9.复杂度:231
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:1
