1-(4-Methylbenzyl)piperazine

HCID 764723CAS 23173-57-1

기본 정보

표준 SMILES: Cc1ccc(CN2CCNCC2)cc1
InChIKey: RNAXUUAJNMDESG-UHFFFAOYSA-N
분자식: C12H18N2
평균 분자량: 190.28 g/mol
단동위원소 질량: 190.14699858

이름 및 식별자

우선 이름: 1-(4-Methylbenzyl)piperazine
IUPAC: 1-[(4-methylphenyl)methyl]piperazine
영어명: 1-(4-METHYLBENZYL)PIPERAZINE
분자식: C12H18N2
분자량: 190.29

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 156

물리화학적 성질

녹는점: 37 · 37-41 °C(lit.)
끓는 점: 115 · 115-117°C 1mm
밀도: 1.011 · 1.011±0.06 g/cm3(Predicted)
인화점: 205 °F · 205 °F
산도 계수 (pKa): 9.16 · 9.16±0.10(Predicted)
물리적 상태: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
위험 등급: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도is 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