1-(4-メチルベンジル)ピペラジン

1-(4-Methylbenzyl)piperazine

HCID 764723

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23173-57-1
標準SMILES: Cc1ccc(CN2CCNCC2)cc1
InChIKey: RNAXUUAJNMDESG-UHFFFAOYSA-N
分子式: C12H18N2
平均分子量: 190.28 g/mol
単同位体質量: 190.14699858

名称と識別子

優先名称: 1-(4-Methylbenzyl)piperazine
IUPAC: 1-[(4-methylphenyl)methyl]piperazine
現地名: 1-(4-メチルベンジル)ピペラジン
英語名: 1-(4-METHYLBENZYL)PIPERAZINE
分子式: C12H18N2
分子量: 190.29

名称と別名

1-(4-Methylbenzyl)piperazineRefChem:425866625-263-423173-57-11-[(4-methylphenyl)methyl]piperazinePiperazine,1-[(4-methylphenyl)methyl]-MFCD01075235[(4-methylphenyl)methyl]piperazine1-(4-methylbenzyl)-piperazine1-(4-Methyl-benzyl)-piperazine1-(4-Methyl-benzyl)-piperazinehydrochlorideBAS 01375866

名称をさらに表示

1-(4-メチルベンジル)ピペラジン1-(4-メチルベンジル)ピペラジン, 97%1-(4-MethyLAKOS B004004BUTTPARK 36\08-62AKOS BBS-00003645ART-CHEM-BB B004004TIMTEC-BB SBB003648MethylbenzylpiperazineI-(4-Methylbenzyl)piperazine1-(4-Methylbenzyl)piperazine 98%

4-methylbenzylpiperazine(4-methylbenzyl)piperazine1-(p-tolylmethyl)piperazineN-(4-methylbenzyl)piperazine4-(4-methylbenzyl)piperazineSCHEMBL245919SCHEMBL2097411SCHEMBL8195017

データベース識別子

CAS: 23173-57-1
PubChem CID: 764723
DTXSID: DTXSID60945847
EC Number: 625-263-4
Nikkaji: J2.315.340H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 15.3 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: 2
重原子数: 14
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 37 · 37-41 °C(lit.)
沸点: 115 · 115-117°C 1mm
比重(密度): 1.011 · 1.011±0.06 g/cm3(Predicted)
闪点: 205 °F · 205 °F
酸解離定数(Pka): 9.16 · 9.16±0.10(Predicted)
外見: solid
InChI: 1S/C12H18N2/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
InChIKey: RNAXUUAJNMDESG-UHFFFAOYSA-N
SMILES: Cc1ccc(CN2CCNCC2)cc1
CAS データベース: 23173 · 23173-57-1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 2
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用is a useful synthetic intermediate in the synthesis of 3-Desmethyl 4-Methyl Meclizine Dihydrochloride ; a metabolite of Meclizine (, 2HCl monohydrate) which is an antiemetic. 1-(4-Methylbenzyl)piperazine is also used in the synthesis of inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase