1-Acetylpiperazin

1-Acetylpiperazine

HCID 83795CAS 13889-98-0

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Grundinformationen

Standard-SMILES: CC(=O)N1CCNCC1
InChIKey: PKDPUENCROCRCH-UHFFFAOYSA-N
Summenformel: C6H12N2O
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,09496301

Namen und Bezeichner

Bevorzugter Name: 1-Acetylpiperazine
IUPAC: 1-piperazin-1-ylethanone
Lokaler Name: 1-Acetylpiperazin
Englischer Name: 1-Acetylpiperazine
Summenformel: C6H12N2O
Molmasse: 128.17

Namen und Synonyme

1-Acetylpiperazine13889-98-0EINECS 237-659-0DTXSID80160833NSC 39649RefChem:429034DTXCID1083324237-659-0N-Acetylpiperazine1-(piperazin-1-yl)ethan-1-one1-(piperazin-1-yl)ethanone1-piperazin-1-ylethanone

Weitere Namen anzeigen

1-AcetyLAKOS BB-5737N-aetylpiperazineN-ACETY PIPERAZINEn-acetyl ptperazine1-Piperazinoethanone

Ethanone, 1-(1-piperazinyl)-Piperazine, 1-acetyl-MFCD00058676acetylpiperazine1-piperazin-1-yl-ethanoneA64RRE6QT5NSC-39649n-acetyl piperazine

Datenbank-Bezeichner

CAS: 13889-98-0
PubChem CID: 83795
DTXSID: DTXSID80160833
ChEMBL: CHEMBL2448844
ChEBI: CHEBI:194598
UNII: A64RRE6QT5
EC Number: 237-659-0
Nikkaji: J280.364J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 108

Experimentelle und physikochemische Eigenschaften

Dissociation Constants7.9

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-34 °C (lit.)
Siedepunkt: 127 °C · 127 °C
Dichte: 1.0754 · 1.0754 (rough estimate)
Brechungsindex: 1.488 · 1.4880 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 1 g/10 · methanol: soluble1g/10 mL, clear, colorless to faintly greenish-yellow
pka: 8.5 · 8.50±0.10(Predicted)
Aggregatzustand: Liquid After Melting
Farbe: Clear light yellow
Wasserlöslichkeit: 210 g/L · Soluble in water 210 g/L (20°C).
BRN: 112220 · 112220
InChI: InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChIKey: PKDPUENCROCRCH-UHFFFAOYSA-N
SMILES: C(=O)(N1CCNCC1)C
CAS Datenbank: 13889 · 13889-98-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (17.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 63 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (98.4%)；STOT SE 3 (17.5%)

Sicherheitsdaten

F: 3-10-34
wgk: 3
hs_code: 29339900
risk_code: 36/38-36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Acetylpiperazine may be used in the synthesis of series of 7-alkoxyl substituted indolizinoquinoline-5,12-dione derivatives and 2-substituted-N-(naphth-1-ylmethyl)-pyrimidin-4-amines and 2-substituted-N-benzhydrylpyrimidin-4-amines.