2-Pyrrolidinone,1-[4-(1-pyrrolidinyl)-2-butyn-1-yl]-
- 中文别名：氧化抗震颤素
- 中文释义：氧化抗震颤素;氧特莫林
- 英文别名：1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;
oxotremorine M;
Tremorine,oxo;
Oxotremorin;
2'-Oxopyrrolidino-1-pyrrolidino-4-butyne;
Oxotremorine;
EINECS 200-728-0;
oxotremorin-M;
Oxytremorine
- CAS No.：70-22-4
- 分子式：C12H18N2O
- 分子量：206.29
- 精确分子量：206.14200
- PSA：23.55000
- InChI：The Key: RSDOPYMFZBJHRL-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.109g/cm3
- 沸点：
- 373.9ºC at 760 mmHg
- 闪点：
- 169.1ºC
- 折射率：
- 1.544
安全信息
- 密度：
- 1.109g/cm3
- 沸点：
- 373.9ºC at 760 mmHg
- 闪点：
- 169.1ºC
- 折射率：
- 1.544
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UY5950100
- CHEMICAL NAME :
- 2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)-2-butynyl)-
- CAS REGISTRY NUMBER :
- 70-22-4
- BEILSTEIN REFERENCE NO. :
- 1530948
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C12-H18-N2-O
- MOLECULAR WEIGHT :
- 206.32
- WISWESSER LINE NOTATION :
- T5NVTJ A2UU2- AT5NTJ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 7 ug/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
- REFERENCE :
- AJPSAO American Journal of Psychiatry. (American Psychiatric Assoc., Circulation Dept., 1400 K St., NW, Washington, DC 20005) V.78- 1921- Volume(issue)/page/year: 144,468,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 10 ug/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
- REFERENCE :
- AJPSAO American Journal of Psychiatry. (American Psychiatric Assoc., Circulation Dept., 1400 K St., NW, Washington, DC 20005) V.78- 1921- Volume(issue)/page/year: 144,468,1987
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 4400 ug/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: 14,67,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1220 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 14,560,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 11300 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HPFSDS HHS Publication (FDA. United States). (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) 1980- Volume(issue)/page/year: FDA-80-1076,212,1980
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - other (direct) parasympathomimetic
- REFERENCE :
- ATXKA8 Archiv fuer Toxikologie. (Berlin, Fed. Rep. Ger.) V.15-31, 1954-74. For publisher information, see ARTODN. Volume(issue)/page/year: 29,39,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1382 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 28,1760,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 162 ug/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - bronchiolar constriction
- REFERENCE :
- JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 57,1543,1968
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）:0.4
2.氢键供体数量:0
3.氢键受体数量:2
4.可旋转化学键数量:2
5.互变异构体数量:2
6.拓扑分子极性表面积:23.6
7.重原子数量:15
8.表面电荷:0
9.复杂度:293
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
