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2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-on
Posaconazole inter-5 · Posazonazole Intermediate 5 · 2,4-Dihydro-4-[4-[4-(4-methoxypheny · Posaconazole Methoxy Triazole Impurity · 4-(4-(4-(4-Methoxyphenyl)piperazin-1-yl)phenyl)-4H-1,2,4-triazol-3-ol · 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one · 4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-1H-1,2,4-triazol-5-one · 4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one
![Molekülstruktur von 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-on](/img/chemical/4246597.png)
Identifikatoren & physikalische Daten
| CAS No. | 74853-07-9 |
|---|---|
| Summenformel | C19H21N5O2 |
| Durchschnittliche Molmasse | 351,4 g/mol |
| Monoisotopische Masse | 351,16952491 g/mol |
| SMILES | COc1ccc(N2CCN(c3ccc(-n4cn[nH]c4=O)cc3)CC2)cc1 |
| InChIKey | SEHQVBVJJRRRSG-UHFFFAOYSA-N |
| PubChem CID | 4246597 |
| EC No. | 278-009-6 |
| DTXSID | DTXSID60225818 |
| Lokaler Name | 2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 504 |
| Schmelzpunkt | 270-277°C (dec.) |
| Dichte | 1.30±0.1 g/cm3(Predicted) |
| Dampfdruck | 0-0Pa at 20-25℃ |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | DMSO (Slightly, Heated) |
| Aggregatzustand | Solid:particulate/powder |
| pKa (Säurekonstante) | 10.16±0.20(Predicted) |
| LogP (Verteilungskoeffizient) | 2.3 at pH7 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 16-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22535 |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
4-{[4-(4-Methyloxyphenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one, is an intermediate for the synthesis of Itraconazole (I937500), an Antifungal.