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1-Acetyl-4-(4-hydroxyphenyl)piperazin
1-ACETYL-4-(4-HYDROXYPHENYL)PIPERAZINE · AHPP · N-ACETYL-4-(4-HYDROXYPHENYL)PIPERAZINE · keto06 · TIMTEC-BB SBB003353 · Ketoconazole Impurity · LABOTEST-BB LT00440741 · Ketoconazole Impurity 13
Identifikatoren & physikalische Daten
| CAS No. | 67914-60-7 |
|---|---|
| Summenformel | C12H16N2O2 |
| Durchschnittliche Molmasse | 220,27 g/mol |
| Monoisotopische Masse | 220,12117775 g/mol |
| SMILES | CC(=O)N1CCN(c2ccc(O)cc2)CC1 |
| InChIKey | AGVNLFCRZULMKK-UHFFFAOYSA-N |
| PubChem CID | 712441 |
| ChEMBL | CHEMBL202608 |
| EC No. | 267-744-8 |
| DTXSID | DTXSID3057804 |
| Lokaler Name | 1-Acetyl-4-(4-hydroxyphenyl)piperazin |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 241 |
| Schmelzpunkt | 180-185 °C (lit.) |
| Siedepunkt | 361.21°C (rough estimate) |
| Dichte | 1.1115 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)4.3 g/L (20 ºC) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 12.18±0.30(Predicted) |
| Farbe | White to slightly pink or beige |
| BRN | 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 (Verteilungskoeffizient) | 0.3 |
| CAS Datenbank | 67914-60-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23016 |
| Hazard Classes and Categories | Skin Irrit. 2 (94.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29214910 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-36/37/39-22 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1-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.