4-ベンジルピペリジン

4-Benzylpiperidine

HCID 31738CAS 31252-42-3

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc(CC2CCNCC2)cc1
InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N
分子式: C12H17N
平均分子量: 175.27 g/mol
単同位体質量: 175.13609954

名称と識別子

優先名称: 4-Benzylpiperidine
IUPAC: 4-benzylpiperidine
現地名: 4-ベンジルピペリジン
英語名: 4-Benzylpiperidine
分子式: C12H17N
分子量: 175.27

名称と別名

4-Benzylpiperidine31252-42-3Piperidine, 4-(phenylmethyl)-4-(Phenylmethyl)piperidinePiperidine, 4-benzyl-EINECS 250-535-0NSC 30346BRN 0132339JDF1T4667SNSC-30346DTXSID30676035-20-06-00439 (Beilstein Handbook Reference)

名称をさらに表示

4-ベンジルピペリジン4-(フェニルメチル)ピペリジンα-(4-ピペリジル)トルエンフェニル(4-ピペリジル)メタンAKOS BBS-000036174-benzyl-piperidin4-Benzylpiperidine99%LABOTEST-BB LTBB0007524-Benzylpiperidine,98%4-Benzylpiperidine >

RefChem:518552DTXCID6038322250-535-0InChI=1/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H4-Benzyl-piperidineMFCD00006006Phenyl(4-piperidyl)methane4-benzylpiperdine

データベース識別子

CAS: 31252-42-3
PubChem CID: 31738
DTXSID: DTXSID3067603
ChEMBL: CHEMBL144129
UNII: JDF1T4667S
EC Number: 250-535-0
Nikkaji: J29.203F

物性

構造計算による物性

XLogP: 2.5
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: 2
重原子数: 13
形式電荷: 0
複雑度: 132

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

融点: 6 · 6-7 °C (lit.)
沸点: 279 °C · 279 °C (lit.)
比重(密度): 0.997 g/mL · 0.997 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.537(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 30 °C · Store below +30°C.
外見: 粘性液体
酸解離定数(Pka): 10.58 · 10.58±0.10(Predicted)
色: 無色透明～黄色
BRN: 132339 · 132339
InChI: InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2
InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N
SMILES: N1CCC(CC2=CC=CC=C2)CC1
CAS データベース: 31252 · 31252-42-3(CAS DataBase Reference)
EPAの化学物質情報: 4 · Piperidine, 4-(phenylmethyl)- (31252-42-3)

化学的性質

化学的特性clear colourless to yellow viscous liquid.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information4-Benzylpiperidine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: TM4728000
hs_code: 29333990
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationPiperidine, 4-(phenylmethyl)-: ACTIVE

応用分野 · 2 件

使用4-Benzylpiperidine was studied as acid corrosion inhibitor for iron. It was also used to study potential utility of dopamine-welective releaser as a treatment for cocaine dependence. In an assay of cocaine discrimination, 4-Benzylpiperidine had the most rapid onset and shortest duration of action.

一般的な説明4-Benzylpiperidine is dopamine-selective releaser. It is a potential candidate for treatments for cocaine dependence.

調製方法

製造方法4-Benzylpiperidine can be prepared by reacting 4-cyanopyridine with toluene. Catalytic hydrogenation of the pyridine ring then completes the synthesis.

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