4-((4-Methylpiperazin-1-yl)methyl)aniline

HCID 3153996CAS 70261-82-4

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Grundinformationen

Standard-SMILES: CN1CCN(Cc2ccc(N)cc2)CC1
InChIKey: NIXCVBFXLJWUTC-UHFFFAOYSA-N
Summenformel: C12H19N3
Durchschnittliche Molmasse: 205,3 g/mol
Monoisotopische Masse: 205,15789761

Namen und Bezeichner

Bevorzugter Name: 4-((4-Methylpiperazin-1-yl)methyl)aniline
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]aniline
Englischer Name: 4-[(4-Methylpiperazin-1-yl)methyl]aniline
Summenformel: C12H19N3
Molmasse: 205.3

Namen und Synonyme

70261-82-44-[(4-methylpiperazin-1-yl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)anilineRefChem:509557810-436-04-(4-Methylpiperazin-1-ylmethyl)phenylamine4-(4-Methyl-piperazin-1-ylmethyl)-phenylamineMFCD037254181-(4-Aminobenzyl)-4-methylpiperazine4-(4-Methyl-piperazin-1-ylmethyl)phenylamine4-[(4-methyl-1-piperazinyl)methyl]benzenamine4-[(4-methyl-1-piperazinyl)methyl]benzeneamine

Weitere Namen anzeigen

FN1501AKOS BB-89551-methyl-4-(4-aminobenzyl)piperazine4-[(4-methyl-1-piperazinyl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)benzenamine4-[(4-Methyl-1-piperazinyl)methyl]-benzenamine4-(4-Methylpiperazin-1-ylmethyl)phenylamine95%

4-[(4-methylpiperazinyl)methyl]phenylamine4-(4-methyl-piperazin-1-ylmethyl)-anilineBAS 063483451-(4-Aminobenzyl)-4-methylpiperazine; 4-[(4-Methyl-1-piperazinyl)methyl]benzenamine; 4-[(4-Methyl-1-piperazinyl)methyl]benzeneamine; 4-[(4-Methylpiperazin-1-yl)methyl]anilineSCHEMBL55983benzenamine, 4-[(4-methyl-1-piperazinyl)methyl]-MLS000718555CHEMBL1529116

Datenbank-Bezeichner

CAS: 70261-82-4
PubChem CID: 3153996
DTXSID: DTXSID40390033
ChEMBL: CHEMBL1529116
EC Number: 810-436-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 32,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 97 · 97-99oC
Siedepunkt: 331.2 · 331.2±27.0 °C(Predicted)
Dichte: 1.085 · 1.085±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 7.65 · 7.65±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Sicherheitsdaten

hs_code: 2922390090
risk_code: 36
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(4-Methylpiperazin-1-ylmethyl)phenylamine is an intermediate used to prepare aminopyridopyrimidinones as tyrosine kinase inhibitors and anticancer agents. It is also used in the synthesis of piperazinyltrifluoromethylphenylquinolinylbenzonaphthyridinone derivatives with anticancer activities.