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4-Phenyl-3H-1,2,4-triazol-3,5(4H)-dion
PTAD · 4-Phenyl-1,2,4-triazole-3,5-dione · 4-PHENYL-3 · AURORA KA-3851 · Mosapride Impurity 24 · 4-Phenyl-1,2,3-triazoline-3,5-dione · 4-phenyl-1,2,4-triazole-3,5-quinone · 4-Phenyl-1,2,4-triazoline-3,5-dione
Identifikatoren & physikalische Daten
| CAS No. | 4233-33-4 |
|---|---|
| Summenformel | C8H5N3O2 |
| Durchschnittliche Molmasse | 175,14 g/mol |
| Monoisotopische Masse | 175,0381764 g/mol |
| SMILES | O=C1N=NC(=O)N1c1ccccc1 |
| InChIKey | ISULLEUFOQSBGY-UHFFFAOYSA-N |
| PubChem CID | 77913 |
| ChEMBL | CHEMBL1354682 |
| EC No. | 224-191-7 |
| DTXSID | DTXSID00195142 |
| Lokaler Name | 4-Phenyl-3H-1,2,4-triazol-3,5(4H)-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 251 |
| Löslichkeit | 11.9 [ug/mL] (The mean of the results at pH 7.4)Chloroform (Sparingly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Schmelzpunkt | 165-170 °C (dec.)(lit.) |
| Siedepunkt | 263.8±23.0 °C(Predicted) |
| Dichte | 1.47±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -1.71±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Red to Dark Red |
| BRN | 141548 |
| InChI | InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H |
| InChIKey | ISULLEUFOQSBGY-UHFFFAOYSA-N |
| SMILES | N1C(=O)N(C2=CC=CC=C2)C(=O)N=1 |
| CAS Datenbank | 4233-33-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Regulatorische Informationen | 3H-1,2,4-Triazole-3,5(4H)-dione, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-PHENYL-1,2,4-TRIAZOLINE-3,5-DIONE is used in the methods for determining levels of 1,25 dihydroxyvitamin d2 and d3 in biological and food samples and dietary supplements.