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4H-1,2,4-Triazol-4-ylamin
1-(4-BROMOPHENYL)ETHAN-1-ONE · 4-AMINO-1,2,4-TRIAZOLE · 4H-1,2,4-TRIAZOL-4-AMINE · 4-AMino-1 · 4-AMINO-1,2,4-TRIAZOLE FOR SYNTHESIS · ATC (VAN) · AKOS 90587 · Weedazol (TM)
Identifikatoren & physikalische Daten
| CAS No. | 584-13-4 |
|---|---|
| Summenformel | C2H4N4 |
| Durchschnittliche Molmasse | 84,08 g/mol |
| Monoisotopische Masse | 84,04359613 g/mol |
| SMILES | Nn1cnnc1 |
| InChIKey | FMCUPJKTGNBGEC-UHFFFAOYSA-N |
| PubChem CID | 11432 |
| ChEMBL | CHEMBL1868166 |
| EC No. | 209-533-5 |
| DTXSID | DTXSID9033058 |
| Lokaler Name | 4H-1,2,4-Triazol-4-ylamin |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 56,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 38,8 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | 84-86 °C(lit.) |
| Siedepunkt | 255 °C(lit.) |
| Dichte | 1.59±0.1 g/cm3(Predicted) |
| Brechungsindex | 1.7390 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | methanol: 0.1 g/mL, clear810 g/L (20 ºC) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.20±0.10(Predicted) |
| Farbe | White to off-white or beige |
| pH | <7 (H2O, 20℃) |
| BRN | 107563 |
| InChI | 1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2 |
| InChIKey | FMCUPJKTGNBGEC-UHFFFAOYSA-N |
| SMILES | Nn1cnnc1 |
| CAS Datenbank | 584-13-4(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Amino-1,2,4-triazole (584-13-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (2 of 100) of reports.WarningH302 (38%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 100 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 16-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32463 |
| Hazard Classes and Categories | Acute Tox. 4 (38%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933 99 80 |
| RTECS-Nr. | XZ3850200 |
| R-Sätze (R) | 36/37/38-42/43 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,2,4-Triazol-4-amine is an intermediate used to prepare potent, selective, and orally active cyclooxygenase-2 inhibitors. It is also used to synthesize hydroxyphenacyl azoles and related azolium derivatives as antifungal agents.