1-Propanone,2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-
- 中文别名：托哌酮
- 中文释义：托哌酮;桃卜里松
- 英文别名：2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;
Roystajin (free base);
Mydocalm;
Mydeton;
(RS)-tolperisone;
Besnoline (free base);
Mydetone;
Atmosgen (free base);
tolperisone;
2-methyl-3-piperidin-1-yl-1-p-tolyl-propan-1-one;
Mideton;
Menopatol;
2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone;
2,4'-dimethyl-3-piperidinopropiophenone
- CAS No.：728-88-1
- 分子式：
C16H23NO
- 分子量：245.36
- 精确分子量：245.17800
- PSA：20.31000
- InChI：InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
- 分子结构式：
物化性质
- 密度：
- 1.004g/cm3
- 沸点：
- 373.9ºC at 760 mmHg
- 闪点：
- 134.4ºC
- 折射率：
- 1.526
安全信息
- 密度：
- 1.004g/cm3
- 沸点：
- 373.9ºC at 760 mmHg
- 闪点：
- 134.4ºC
- 折射率：
- 1.526
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UH1575000
- CHEMICAL NAME :
- Propiophenone, 2,4'-dimethyl-3-piperidino-
- CAS REGISTRY NUMBER :
- 728-88-1
- BEILSTEIN REFERENCE NO. :
- 1285666
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C16-H23-N-O
- MOLECULAR WEIGHT :
- 245.40
- WISWESSER LINE NOTATION :
- T6NTJ A1Y1&VR D1
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 :
- 1450 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,421,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 170 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,421,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 645 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,421,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1350 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,421,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 180 mg/kg
- TOXIC EFFECTS :
- Behavioral - rigidity (including catalepsy)
- REFERENCE :
- CPBTAL Chemical and Pharmaceutical Bulletin. (Japan Pub. Trading Co., USA, 1255 Howard St., San Francisco, CA 94103) V.6- 1958- Volume(issue)/page/year: 34,1634,1986
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 620 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia Nutritional and Gross Metabolic - body temperature decrease
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 11,257,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 34 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Lungs, Thorax, or Respiration - dyspnea
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 5,421,1971
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）:3.4
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:4
5.互变异构体数量:7
6.拓扑分子极性表面积:20.3
7.重原子数量:18
8.表面电荷:0
9.复杂度:262
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
