托哌酮

托哌酮 基本信息
CAS号 728-88-1 分子式 C16H23NO
分子量 245.36000 精确质量 　245.17800
PSA 　20.31000 LogP 　3.23760
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等价的CAS号：

728-88-1,67499-64-3,67499-66-5,112537-33-4
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
728-88-1
3D弹球模型：
立即前往扯扯看
分子式：
C16H23NO
分子量：
245.36000
中文名称：
托哌酮
英文名称：
2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
中文别名：
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
精确分子量/精确质量：
245.17800
极性分子表面积/PSA：
20.31000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
211-976-4
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

物化性质展开↓

密度：
1.004g/cm3
沸点：
373.9ºC at 760 mmHg
闪点：
134.4ºC
折射率：
1.526

合成路线查看所有的合成路线

  • 1023-20-7

    4'-Methyl-3-(1-piperidyl)propiophenone hydrochloride

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  • 728-88-1

    托哌酮

  • 110-89-4

    哌啶

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  • 728-88-1

    托哌酮

  • 122-00-9

    对甲基苯乙酮

  • →

  • 728-88-1

    托哌酮

毒理性展开↓

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展开↓

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

上下游相关产品

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    4'-Methyl-3-(1-piperidyl)propiophenone hydrochloride

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