Piperonylamine

HCID 2723901CAS 320589-77-3

基本情報

標準SMILES: Cl.O.O=C1CCNCC1
InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N
分子式: C5H12ClNO2
平均分子量: 153.61 g/mol
単同位体質量: 153.0556563

名称と識別子

優先名称: Piperonylamine
IUPAC: piperidin-4-one;hydrate;hydrochloride
英語名: 4-Piperidone hydrochloride hydrate
分子式: C5H9NO.ClH.H2O
分子量: 153.61

名称と別名

320589-77-34-piperidinone hydrochloride hydrateEINECS 254-779-9RefChem:8636251,3Benzodioxole5methylamineBenzo1,3dioxole5methylamine3,4(Methylenedioxy)benzylamine110-903-2PiperonylaminePiperidin-4-one hydrochloride hydrate4-piperidone hydrochloride monohydrate4-piperidone hydrochloride hydrate

名称をさらに表示

TIMTEC-BB SBB0040364-Piperidinone HCl H2OPiperidone Hydrochloride Monohydrate4-Piperidinone, hydrochloride, hydrate4-Piperidinone,hydrochloride, hydrate (1:1:1)Search Results Web results 4-Piperidinone monohydrate hydrochloride CAS 320589-77-3

piperidin-4-one hydrate hydrochloride4-Piperidinone, hydrochloride, monohydratepiperidin-4-one;hydrate;hydrochlorideMFCD001506164-Piperidone monohydrate, HCl4-piperidinone monohydrate hydrochloride4-Piperidone hydrate hydrochloride4-piperidinone hydrate hydrochloride

データベース識別子

CAS: 320589-77-3、40064-34-4
PubChem CID: 2723901
DTXSID: DTXSID80960517
UNII: 8KV84ZVM5K
EC Number: 110-903-2

物性

構造計算による物性

極性表面積: 30.1 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 72.1

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 94 · 94~96℃
貯蔵温度: 30 °C · Store below +30°C.
PH: 4 · 4.0-5.5 (100g/L in H2O)
InChI: 1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N
SMILES: [Cl-].N1CCC(=O)CC1.O.[H+]

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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

Hazards SummaryAn irritant; May induce methemoglobinemia; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Piperidone Monohydrate Hydrochloride is the hydrated form of 4-Piperidinone Hydrochloride. 4-Piperidinone Hydrochloride is a useful reagent for Fentanyl (F275000) synthesis. Fentanyl is an analgesic.