基本信息
- 标准SMILES
O=C1CCN(Cc2ccccc2)CC1- InChIKey
SJZKULRDWHPHGG-UHFFFAOYSA-N- 分子式
- C12H15NO
- 平均分子量
- 189.25 g/mol
- 单同位素质量
- 189.1153641
概述
structure in first source
名称与标识
- 首选名称
- 1-Benzyl-4-piperidone
- IUPAC
- 1-benzylpiperidin-4-one
- 中文名
- N-苄基哌啶酮
- 英文名
- 1-Benzyl-4-piperidone
- 分子式
- C12H15NO
- 分子量
- 189.25
名称与别名
N-Benzyl-4-piperidone3612-20-21-Benzyl-4-piperidone4-Piperidinone, 1-(phenylmethyl)-NSC-77933399249PH5BDTXSID30189695RefChem:829180DTXCID90112186222-782-41-benzylpiperidin-4-one1-Benzyl-4-oxopiperidine
展开更多名称
苄基哌啶酮N-苄基哌啶酮4-苄基哌啶酮1-苄基哌啶酮芬太尼杂质17苄基-4-哌啶酮神经系统用原料药伊立替康杂质301-苄基-4-酮1-苄基-4-哌啶-4-piperidoneBenzyl piperidoneNSC 77933N-BENZYLPIPERIDONEBENZYLPIPERIDONE-4
1-Benzyl-4-piperidinoneN-Benzyl-4-piperidinone1-Benzylpiperidone4-Piperidone, 1-benzyl-MFCD00006192N-Benzylpiperidin-4-one1-benzyl-piperidin-4-oneN-Benzylpiperidinone
数据库标识
- CAS
3612-20-2- PubChem CID
- 19220
- DTXSID
DTXSID30189695- ChEMBL
CHEMBL491630- UNII
- 399249PH5B
- EC Number
- 222-782-4
- Nikkaji
- J58.016C
性质
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 20.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 186
实验与物化性质
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials PropertiesChemical shift
Physical DescriptionYellow liquid; [Alfa Aesar MSDS]
物理化学性质
- 沸点
- 134 °C7 · 134 °C7 mm Hg(lit.)
- 密度
- 1.021 g/mL · 1.021 g/mL at 25 °C(lit.)
- 蒸气压
- 0.079 · 0.079-0.15Pa at 20-25℃
- 折射率
- 20 · n20/D 1.541(lit.)
- 闪点
- 230 °F · >230 °F
- 储存条件
- 2 · 2-8°C
- 溶解度
- 12 g/l · 12g/l
- 酸度系数(pKa)
- 7.07 · 7.07±0.20(Predicted)
- 形态
- Oily Liquid
- 颜色
- Clear colorless to straw
- 比重
- 1.021 · 1.021
- 水溶解性
- 12 g/L · 12 g/L (20 ºC)
- BRN
- 128556 · 128556
- InChI
- 1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
- InChIKey
- SJZKULRDWHPHGG-UHFFFAOYSA-N
- SMILES
- O=C1CCN(CC1)Cc2ccccc2
- LogP
- 2.1 at · 2.1 at 20℃ and pH9
- CAS 数据库
- 3612 · 3612-20-2(CAS DataBase Reference)
- NIST化学物质信息
- 4 · 4-Piperidinone, 1-(phenylmethyl)-(3612-20-2)
化学性质
沸点134℃（0.93kPa），相对密度1.0523（24/24℃），折光率1.5399，闪点>110℃。
安全与法规
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.
Warning
H302 (46.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危害信息
Regulatory Information
Chemical: 4-Piperidinone, 1-(phenylmethyl)-
Status: Active Update: 07-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22538
4-Piperidinone, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Not a skin or eye irritant in rabbits; May cause skin sensitization; Harmful by ingestion; [Alfa Aesar MSDS] Search for (3612-20-2[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results; [PubMed] See 1-Methyl-4-piperidone.
Hazard Classes and CategoriesAcute Tox. 4 (46.4%)
毒理信息
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
安全数据
- wgk
- 3
- hazard_note
- Irritant
- 存储类别
- 10 - Combustible liquids
- 安全说明
- 26-36-37/39
- 海关编码
- 29333999
- 危险品标志
- Xi,Xn
- 危险性类别
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- 危险类别码
- 36/37/38-43-22-20/21/22
化学与工业
应用领域
用途用于五氟利多原料药的合成
用途医药中间体
制备方法
生产方法苄胺经加成、环合成盐、水解消除等步骤而得。1.加成 苄胺与丙烯酸甲酯反应制备N,N-双（β-丙酸甲酯）苄胺。2.环合、成盐制备1-苄基-3-甲酸甲酯哌啶酮[4]盐酸盐。3.水解、消除制得1-苄基哌啶酮[4]。
上下游产品信息
上游原料
下游产品
试剂价格
- A12390 · 25g
- 1-苄基-4-哌啶酮, 98+%1-Benzyl-4-piperidone, 98+% — 291元
- 10613 · 100ml
- 1-苄基-4-哌啶酮(99%)N-Benzyl-4-piperidone, 99%, Thermo Scientific Chemicals — 1145元
相关反应
705 条
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