1-Piperonylpiperazin

1-Piperonylpiperazine

HCID 94426CAS 32231-06-4

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Grundinformationen

Standard-SMILES: c1cc2c(cc1CN1CCNCC1)OCO2
InChIKey: NBOOZXVYXHATOW-UHFFFAOYSA-N
Summenformel: C12H16N2O2
Durchschnittliche Molmasse: 220,27 g/mol
Monoisotopische Masse: 220,12117775

Überblick

coadministration of above cpd attenuates neurotoxicity of 3,4-methylenedioxymethamphetamine; RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 1-Piperonylpiperazine
IUPAC: 1-(1,3-benzodioxol-5-ylmethyl)piperazine
Lokaler Name: 1-Piperonylpiperazin
Englischer Name: 1-Piperonylpiperazine
Summenformel: C12H16N2O2
Molmasse: 220.27

Namen und Synonyme

1-Piperonylpiperazine32231-06-4Piperazine, 1-(3,4-methylenedioxybenzyl)-MDBZP512G6R381XJ50.634FDTXSID70185994RefChem:435856DTXCID10108485250-968-51-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazine1-(3,4-Methylenedioxybenzyl)piperazine

Weitere Namen anzeigen

1-Benzo[1Akos B0201-PiperonyLAKOS B020126AKOS BBS-00006443PIPERONYL PIPERAZINEL-PiperonylpiperazineN-PIPERONYL PIPERAZINE

1-(1,3-Benzodioxol-5-ylmethyl)piperazineMFCD00005834Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-methylenedioxybenzylpiperazine1-(1,3-Benzodioxol-5-yl-methyl)piperazineBRN 08850381-Benzo[1,3]dioxol-5-ylmethyl-piperazine5-(piperazinylmethyl)-2H-benzo[d]1,3-dioxolene

Datenbank-Bezeichner

CAS: 32231-06-4
PubChem CID: 94426
DTXSID: DTXSID70185994
ChEMBL: CHEMBL1344680
UNII: 512G6R381X
EC Number: 250-968-5
Nikkaji: J50.634F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 33,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 231

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Piperazines

Solubility31.8 [ug/mL] (The mean of the results at pH 7.4)

Physical DescriptionWhite or pale yellow solid; [Alfa Aesar MSDS] Tan powder; [Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 36 · 36-40 °C (lit.)
Siedepunkt: 147 · 147-149 °C/2 mmHg (lit.)
Dichte: 1.1115 · 1.1115 (rough estimate)
Brechungsindex: 1.546 · 1.5460 (estimate)
Flammpunkt: 230 °F · >230 °F
Wasserlöslichkeit: Slightly soluble in water
pka: 9.14 · 9.14±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to yellow or yellow-brownish
BRN: 885038 · 885038
InChI: 1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2
InChIKey: NBOOZXVYXHATOW-UHFFFAOYSA-N
SMILES: C1CN(CCN1)Cc2ccc3OCOc3c2
CAS Datenbank: 32231 · 32231-06-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (10.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAttenuates the neurotoxicity of 3,4-methylenedioxymethamphetamine when co-administered; [ChemIDplus] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] An irritant; [Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (89.4%)