4-(4-Methyl-1-piperazinylmethyl)benzoic acid

HCID 4769782CAS 106261-48-7

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Grundinformationen

Standard-SMILES: CN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N
Summenformel: C13H18N2O2
Durchschnittliche Molmasse: 234,29 g/mol
Monoisotopische Masse: 234,13682782

Namen und Bezeichner

Bevorzugter Name: 4-(4-Methyl-1-piperazinylmethyl)benzoic acid
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
Englischer Name: 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid
Summenformel: C13H18N2O2
Molmasse: 234.29

Namen und Synonyme

4-(4-Methyl-1-piperazinylmethyl)benzoic AcidRefChem:514364691-123-4106261-48-74-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZOIC ACID4-(4-Methylpiperazin-1-ylmethyl)benzoic Acid4-[(4-methylpiperazin-1-yl)methyl]benzoic acidMFCD016325304-(4-methylpiperazinomethyl)benzoic acidBenzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-M4XAX7UGT44-[(4-methyl-1-piperazinyl)methyl]benzoic acid

Weitere Namen anzeigen

Imatinib-int GImatinib Imp.SImatinib Impurity SImatinib Impurity 42Imatinib Impurity 36Imatinib impurities54-(4-Methyl-1-piperazinylmethyl)benzoicAci4-(4-MethyIpiperazin-1-yImethyI)benzoic Acid

4-((4-Methylpiperazinyl)methyl)benzoic acid4-((4-Methyl-1-piperazinyl)methyl)benzoic acidBenzoic acid, 4-((4-methyl-1-piperazinyl)methyl)-4-[(4-methylpiperazinyl)methyl]benzoic acid4-[(4-Methyl-1-piperazinyl)methyl]benzoic Acid; 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid; 4-((4-Methylpiperazin-1-yl)methyl)benzoic acid; 4-(4-Methylpiperazinyl)methylbenzoic acidM4XAXUNII-M4XAX7UGT44-(4-methyl-piperazin-1-ylmethyl)-benzoic acid

Datenbank-Bezeichner

CAS: 106261-48-7
PubChem CID: 4769782
DTXSID: DTXSID30406374
UNII: M4XAX7UGT4
EC Number: 691-123-4
Nikkaji: J1.961.904D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 43,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 254

Physikochemische Eigenschaften

Schmelzpunkt: 310 · 310-312 °C
Siedepunkt: 377.2 · 377.2±32.0 °C(Predicted)
Dichte: 1.174 · 1.174±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.31 · 4.31±0.10(Predicted)
Wasserlöslichkeit: Slightly soluble in water.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.