4-ピペリドン

4-Piperidone

HCID 33721CAS 41661-47-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCNCC1
InChIKey: VRJHQPZVIGNGMX-UHFFFAOYSA-N
分子式: C5H9NO
平均分子量: 99.13 g/mol
単同位体質量: 99.06841391

名称と識別子

優先名称: 4-Piperidone
IUPAC: piperidin-4-one
現地名: 4-ピペリドン
英語名: 4-Piperidinone
分子式: C5H9NO
分子量: 99.13

名称と別名

4-Piperidone4-Piperidinone15WP1EA7UHEINECS 255-481-1UNII-15WP1EA7UH.GAMMA.-PIPERIDINONEDTXSID50194488GAMMA-PIPERIDINONERefChem:100408DTXCID60116979255-481-14-piperidone (piperidin-4-one), its acetals, its amides, its carbamates, its salts, and salts of its acetals, its amides, and its carbamates, and any combination thereof, whenever the existence of such is possible.

名称をさらに表示

γ-ピペリドンピペリジン-4-オン4-ピペリドン4-ピペリジノン4-piperidinLUBE-013γ-Piperidone1-yl)acetyl)-4-Piperidinonγ-Piperidinone

VRJHQPZVIGNGMX-UHFFFAOYSA-Npiperidin-4-one41661-47-64-oxopiperidine4piperidone4-oxo-piperidinepiperid-4-one4-Piperidone, AldrichCPR

データベース識別子

CAS: 41661-47-6
PubChem CID: 33721
DTXSID: DTXSID50194488
UNII: 15WP1EA7UH
EC Number: 255-481-1
Nikkaji: J16.026A

物性

構造計算による物性

XLogP: -0.7
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 72

物理化学的性質

沸点: 175.1 · 175.1±15.0 °C(Predicted)
比重(密度): 1.001 · 1.001±0.06 g/cm3(Predicted)
酸解離定数(Pka): 8.95 · 8.95±0.20(Predicted)
外見: solid
色: yellow
CAS データベース: 41661 · 41661-47-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 1 件

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

法規制情報

Regulatory Information · 1 件

安全データ

ridadr: 1993
hs_code: 2914390090
risk_code: 11-20/21/22
safety_code: 16-26-36/37/39
hazard_class: IRRITANT

化学と産業

用途と製造

DEA Listed Chemicals · 2 件

4-piperidone (piperidin-4-one), its acetals, its amides, its carbamates, its salts, and salts of its acetals, its amides, and its carbamates, and any combination thereof, whenever the existence of such is possible.

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

応用分野 · 2 件

説明4-Piperidinone is a derivative of piperidine with the molecular formula C5H9NO. 4-Piperidone is used as an intermediate in the manufacture of chemicals and pharmaceutical drugs.Piperidones are a class of chemical compounds sharing the piperidone skeleton. A classic named reaction for the synthesis of piperidones is the Petrenko-Kritschenko piperidone synthesis which involves combining an alkyl-1,3-acetonedicarboxylate with benzaldehyde and an amine. This multicomponent reaction is related to the Hantzsch pyridine synthesis.

使用4-Piperidone monohydrate hydrochloride was used in the generation of compound libraries based on sub-reactions of an Ugi multicomponent reaction (MCR).