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4-Amino-5-thioxo-1,2,4-triazolidin-3-onhydrazon
AHMT · PURPALD · 4-AMINO-3-HYDRAZINO-5-MERCAPTO-1,2,4-TRIAZOLE · PURPALD(R) · Nsc12519 · e-3-thioL · PURPAID(R) · purpald tm
Identifikatoren & physikalische Daten
| CAS No. | 1750-12-5 |
|---|---|
| Summenformel | C2H6N6S |
| Durchschnittliche Molmasse | 146,18 g/mol |
| Monoisotopische Masse | 146,03746519 g/mol |
| SMILES | NNc1n[nH]c(=S)n1N |
| InChIKey | RDIMQHBOTMWMJA-UHFFFAOYSA-N |
| PubChem CID | 2723946 |
| ChEMBL | CHEMBL1531579 |
| EC No. | 217-135-8 |
| DTXSID | DTXSID1061944 |
| Lokaler Name | 4-Amino-5-thioxo-1,2,4-triazolidin-3-onhydrazon |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 124 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 162 |
| Stoffklassen | Nitrogen Compounds -> Triazoles |
| SpringerMaterials Properties | Crystal structure |
| Physical Description | Beige solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 228-230 °C (dec.)(lit.) |
| Siedepunkt | 275.0±23.0 °C(Predicted) |
| Dichte | 2.31±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 0-6°C |
| Löslichkeit | Soluble in Dimethyl sulfoxide. (DMSO) |
| pKa (Säurekonstante) | 8.52±0.20(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 134867 |
| Stabilität | Light Sensitive |
| InChI | InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9) |
| InChIKey | RDIMQHBOTMWMJA-UHFFFAOYSA-N |
| SMILES | N1=C(NN)N(N)C(=S)N1 |
| CAS Datenbank | 1750-12-5(CAS DataBase Reference) |
| EPA chemische Informationen | 1,2,4-Triazolidin-3-one, 4-amino-5-thioxo-, hydrazone (1750-12-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (13.6%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,2,4-Triazolidin-3-one, 4-amino-5-thioxo-, hydrazone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Sol. 1 (13.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1325 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 4.1Flam. Sol. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 4.1A - Other explosive hazardous materials |
Anwendungen & Verwendung
Verwenden
A reagent for the determination of aldehydes and other reactive chemicals