1-Acetyl-4-(4-hydroxyphenyl)piperazin

1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone

HCID 712441CAS 67914-60-7

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Grundinformationen

Standard-SMILES: CC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N
Summenformel: C12H16N2O2
Durchschnittliche Molmasse: 220,27 g/mol
Monoisotopische Masse: 220,12117775

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone
IUPAC: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
Lokaler Name: 1-Acetyl-4-(4-hydroxyphenyl)piperazin
Englischer Name: 4-(1-Acetylpiperazin-4-yl)phenol
Summenformel: C12H16N2O2
Molmasse: 220.27

Namen und Synonyme

1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanoneRefChem:42900167914-60-71-Acetyl-4-(4-hydroxyphenyl)piperazine4-(1-ACETYLPIPERAZIN-4-YL)PHENOLMFCD000449054-(4-Acetylpiperazin-4-yl)phenolDTXSID30578041-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-onePiperazine, 1-acetyl-4-(4-hydroxyphenyl)-YH9GD5K5NY

Weitere Namen anzeigen

AHPPketo06TIMTEC-BB SBB003353Ketoconazole ImpurityLABOTEST-BB LT00440741Ketoconazole Impurity 13Branchedchainofketoconazole

1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethan-1-one1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanoneN-Acetyl-4-(4-hydroxyphenyl)piperazine4-(4-Acetyl-1-piperazinyl)phenol89929-31-71-(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)ETHANONE4-(4-Acetylpiperazino)phenolEINECS 267-744-8

Datenbank-Bezeichner

CAS: 67914-60-7
PubChem CID: 712441
DTXSID: DTXSID3057804
ChEMBL: CHEMBL202608
UNII: YH9GD5K5NY
EC Number: 267-744-8
Nikkaji: J287.743K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 180 · 180-185 °C (lit.)
Siedepunkt: 361.21 °C · 361.21°C (rough estimate)
Dichte: 1.1115 · 1.1115 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 20℃
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 12.18 · 12.18±0.30(Predicted)
Farbe: White to slightly pink or beige
Wasserlöslichkeit: 4.3 g/L · 4.3 g/L (20 ºC)
BRN: 795777 · 795777
InChI: 1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N
SMILES: CC(=O)N1CCN(CC1)c2ccc(O)cc2
LogP: 0.3 · 0.3
CAS Datenbank: 67914 · 67914-60-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (94.1%): 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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23016

Hazard Classes and CategoriesSkin Irrit. 2 (94.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29214910
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Acetyl-4-(4-hydroxyphenyl)piperazine may be used in the preparation of 1-acetyl-4-(4-octadecyloxyphenyl)piperazine. It may also be used in the multi-step synthesis of ketoconazole, its 1,2,4-triazole and thiazole analogs.