3H-Pyrazol-3-one,1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)-
- 中文别名：苄哌立隆
- 中文释义：苄哌立隆;Benzpiperilone
- 英文别名：Benzpiperilone;
Benzometan;
4-benzyl-2-(1-methyl-piperidin-4-yl)-5-phenyl-1,2-dihydro-pyrazol-3-one;
4-(benzyl)-2-(1-methyl-4-piperidyl)-5-phenyl-1H-pyrazol-3-one;
benzpiperylone;
2-(1-methylpiperidin-4-yl)-5-phenyl-4-(phenylmethyl)-1H-pyrazol-3-one;
1,2-Dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-benzyl-3H-pyrazol-3-one;
Telon;
Benzpiperylon;
4-benzyl-2-(1-methyl-[4]piperidyl)-5-phenyl-1,2-dihydro-pyrazol-3-one;
KB-95;
4-Benzyl-2-(1-methyl-[4]piperidyl)-5-phenyl-1,2-dihydro-pyrazol-3-on;
Reublonil;
1--3-phenyl-4-benzyl-pyrazol-5-on;
1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)-3H-pyrazol-3-one
- CAS No.：53-89-4
- 分子式：C22H25N3O
- 分子量：347.50
- 精确分子量：347.20000
- PSA：41.03000
- InChI：The Key: KMGARVOVYXNAOF-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.176g/cm3
- 沸点：
- 500.5ºC at 760 mmHg
- 闪点：
- 256.5ºC
- 折射率：
- 1.618
- 存储条件/存储方法：
- 通风低温干燥
安全信息
- 密度：
- 1.176g/cm3
- 沸点：
- 500.5ºC at 760 mmHg
- 闪点：
- 256.5ºC
- 折射率：
- 1.618
- 存储条件/存储方法：
- 通风低温干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UQ8968000
- CHEMICAL NAME :
- 3-Pyrazolin-5-one, 4-benzyl-1-(1-methyl-4-piperidyl)-3-phenyl-
- CAS REGISTRY NUMBER :
- 53-89-4
- BEILSTEIN REFERENCE NO. :
- 0339239
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C22-H25-N3-O
- MOLECULAR WEIGHT :
- 347.50
- WISWESSER LINE NOTATION :
- T5MNVJ B- DT6NTJ A1& D1R& ER
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 :
- 2700 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 160 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1880 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 615 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 160 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 1700 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 83 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 102,602,1963
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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）:4.1
2.氢键供体数量:1
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:3
6.拓扑分子极性表面积:35.6
7.重原子数量:26
8.表面电荷:0
9.复杂度:524
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
