2-(Piperazin-1-yl)pyrimidin

1-(2-Pyrimidinyl)piperazine

HCID 88747CAS 125523-53-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: c1cnc(N2CCNCC2)nc1
InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N
Summenformel: C8H12N4
Durchschnittliche Molmasse: 164,21 g/mol
Monoisotopische Masse: 164,10619638

Überblick

1-(2-Pyrimidyl)piperazine is a N-arylpiperazine.

Namen und Bezeichner

Bevorzugter Name: 1-(2-Pyrimidinyl)piperazine
IUPAC: 2-piperazin-1-ylpyrimidine
Lokaler Name: 2-(Piperazin-1-yl)pyrimidin
Englischer Name: 2-(1-Piperazinyl)pyrimidine
Summenformel: C8H12N4
Molmasse: 164.21

Namen und Synonyme

20980-22-72-(Piperazin-1-yl)pyrimidine1-(2-Pyrimidinyl)piperazinePyrimidine, 2-(1-piperazinyl)-1-pyrimidinylpiperazineH3B5B38F56DTXSID00864967MJ-13653RefChem:422655DTXCID80208042244-135-52-(1-Piperazinyl)pyrimidine

Weitere Namen anzeigen

n-(2-pyrimidinyl)piperazinePMPRZmj13653GOSO-003BUSPIRON?AAKOS BBS-00003690TIMTEC-BB SBB003913

1-(2-Pyrimidyl)piperazine2-piperazin-1-ylpyrimidineBuspirone EP Impurity A2-Piperazino-pyrimidineMFCD000407422-piperazin-1-yl-pyrimidine1-PPpyrimidinylpiperazine

Datenbank-Bezeichner

CAS: 125523-53-7、20980-22-7
PubChem CID: 88747
DTXSID: DTXSID00864967
ChEMBL: CHEMBL724
ChEBI: CHEBI:166562
UNII: H3B5B38F56
EC Number: 244-135-5
Nikkaji: J22.906G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 127

Experimentelle und physikochemische Eigenschaften

LogP0.49

Dissociation Constants8.9

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-34°C
Siedepunkt: 277 °C · 277 °C (lit.)
Dichte: 1.158 g/mL · 1.158 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.587(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid After Melting
pka: 8.68 · 8.68±0.10(Predicted)
Farbe: Clear yellow
Wasserlöslichkeit: almost transparency
BRN: 151178 · 151178
InChI: 1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N
SMILES: C1CN(CCN1)c2ncccn2
CAS Datenbank: 20980 · 20980-22-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (31.3%): 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 67 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 20-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18266

Hazard Classes and CategoriesSkin Corr. 1B (31.3%)

Sicherheitsdaten

wgk: 3
tsca: Yes
hs_code: 29335990
RTECS-Nr.: UV9702000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: 8
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites2-(1-piperazinyl)pyrimidine has known human metabolites that include 2-(Piperazin-1-yl)pyrimidin-5-ol.

MeSH Pharmacological Classification · 2 Einträge

Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.

Tissue LocationsKidney

Cellular LocationsCytoplasm