1-(4-Methylbenzyl)piperazine

HCID 764723CAS 23173-57-1

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Grundinformationen

Standard-SMILES: Cc1ccc(CN2CCNCC2)cc1
InChIKey: RNAXUUAJNMDESG-UHFFFAOYSA-N
Summenformel: C12H18N2
Durchschnittliche Molmasse: 190,28 g/mol
Monoisotopische Masse: 190,14699858

Namen und Bezeichner

Bevorzugter Name: 1-(4-Methylbenzyl)piperazine
IUPAC: 1-[(4-methylphenyl)methyl]piperazine
Englischer Name: 1-(4-METHYLBENZYL)PIPERAZINE
Summenformel: C12H18N2
Molmasse: 190.29

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 15,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-41 °C(lit.)
Siedepunkt: 115 · 115-117°C 1mm
Dichte: 1.011 · 1.011±0.06 g/cm3(Predicted)
Flammpunkt: 205 °F · 205 °F
pka: 9.16 · 9.16±0.10(Predicted)
Aggregatzustand: 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 Datenbank: 23173 · 23173-57-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenis 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