3-ピペコリン

3-Methylpiperidine

基本情報

CAS: 626-56-2
標準SMILES: CC1CCCNC1
InChIKey: JEGMWWXJUXDNJN-UHFFFAOYSA-N
分子式: C6H13N
平均分子量: 99.17 g/mol
単同位体質量: 99.10479942

概要

3-methylpiperidine appears as a colorless liquid with a characteristic odor. Less dense than water. Contact may cause severe irritation to skin, eyes, and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

名称と識別子

優先名称: 3-Methylpiperidine
IUPAC: 3-methylpiperidine
現地名: 3-ピペコリン
英語名: 3-Methylpiperidine
分子式: C6H13N
分子量: 99.17

名称と別名

3-Methylpiperidine626-56-23-PipecolinePiperidine, 3-methyl-beta-Pipecolinebeta-MethylpiperidineDTXSID4029195FDI976OYASNSC-66494J11.560FDTXCID809195RefChem:94955

名称をさらに表示

3-ピペコリンβ-ピペコリン3-メチルピペリジン3-ピペコリン(β-〃)3-メチルピペリジン(3-ピペコリン(β-〃))3-メチルピペリジン, 98%3PPCBETA-PIPECOLIN3-PIPECOLINE 99.5%3-methyl-piperidin3-methylpepiridine3-pipercoline(beta-)

210-953-6.beta.-PipecolineMFCD00005994.beta.-Methylpiperidine3-Methyl-piperidine(+/-)-3-methylpiperidineUNII-FDI976OYAS(R)-(-)-3-Methyl-piperidine

データベース識別子

CAS: 626-56-2
PubChem CID: 79081
DTXSID: DTXSID4029195
ChEMBL: CHEMBL279512
UNII: FDI976OYAS
EC Number: 210-953-6
Nikkaji: J11.560F

物性

構造計算による物性

XLogP: 1.1
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 52.1

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical Description3-methylpiperidine appears as a colorless liquid with a characteristic odor. Less dense than water. Contact may cause severe irritation to skin, eyes, and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

物理化学的性質

融点: -24 °C · -24 °C
沸点: 125 · 125-126 °C/763 mmHg (lit.)
比重(密度): 0.845 g/mL · 0.845 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.447(lit.)
闪点: 63 °F · 63 °F
貯蔵温度: Flammables area
酸解離定数(Pka): 1 · pK1:11.07(+1) (25°C)
外見: clear liquid
色: Colorless to Light yellow to Light orange
水溶解度: 混和性
BRN: 79807 · 79807
InChI: InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
InChIKey: JEGMWWXJUXDNJN-UHFFFAOYSA-N

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Piperidine, 3-methyl-

DOT LabelCorrosive Flammable Liquid

Fire HazardsExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:

Health HazardsExcerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:

Reactive GroupAmines, Phosphines, and Pyridines

Reactivity AlertsHighly Flammable

化学と産業

用途と製造

General Manufacturing InformationPiperidine, 3-methyl-: ACTIVE

応用分野 · 2 件

使用3-Methylpiperidine, is used as a reactant for synthesis of Phenylpropenamide derivatives for anti-hepatitis B virus activity, CB2 receptor agonists for treatment of chronic pain, aurora kinase inhibitors, spiroimidazolidinone NPC1L1 inhibitors, 1,3,5-Oxadiazinones, selective serotonin 5-HT6 receptor antagonists. It is also used as a pharmaceutical intermediate and as a intermediate in organic synthesis.

一般的な説明A colorless liquid with a characteristic odor. Less dense than water. Flash point less than 141°F. Contact may cause severe irritation to skin, eyes, and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

調製方法

純化方法Purify it via the hydrochloride (m 172o). The hydrobromide has m 162-163o(from iso-PrOH). [Chapman et al. J Chem Soc 1925 1959, Beilstein 20 III/IV 1499, 20/4 V 100.]

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 626-56-2
標準SMILES: CC1CCCNC1
InChIKey: JEGMWWXJUXDNJN-UHFFFAOYSA-N
分子式: C6H13N
平均分子量: 99.17 g/mol
単同位体質量: 99.10479942

概要