53-89-4

• 常用中文名：苄哌立隆
• 常用英文名：3H-Pyrazol-3-one,1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)-
• CAS号：53-89-4
• 分子式：C₂₂H₂₅N₃O
• 分子量：347.45300
• 发布时间：2018-02-26 08:00:00
• 更新时间：2024-01-04 12:23:19

名称

• 中文名: 苄哌立隆
• 英文名: Benzpiperilone
• 英文别名: 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-<N-Methyl-piperidyl-(4')>-3-phenyl-4-benzyl-pyrazol-5-on; 1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-4-(phenylmethyl)-3H-pyrazol-3-one

物化性质

• 密度: 1.176g/cm3
• 沸点: 500.5ºC at 760 mmHg
• 分子式: C₂₂H₂₅N₃O
• 分子量: 347.45300
• 闪点: 256.5ºC
• 精确质量: 347.20000
• PSA: 41.03000
• LogP: 3.63880
• 折射率: 1.618
• 储存条件: 通风低温干燥
• 计算化学:

  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

毒性和生态

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

安全

• 海关编码: 2933990090

海关

海关编码	2933990090
中文概述	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
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%