HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Amino-4-cyanopyrazole
5-AMINO-1H-PYRAZOLE-4-CARBONITRILE · 3-AMINO-1H-PYRAZOLE-4-CARBONITRILE · 3-AMINO-4-CYANOPYRAZOLE · 3-AMINOPYRAZOLE-4-CARBONITRILE · NSC 44932 · AKOS B016028 · BUTTPARK 29\04-77 · TIMTEC-BB SBB001871
Identifikatoren & physikalische Daten
| CAS No. | 16617-46-2 |
|---|---|
| Summenformel | C4H4N4 |
| Durchschnittliche Molmasse | 108,1 g/mol |
| Monoisotopische Masse | 108,04359613 g/mol |
| SMILES | N#Cc1cn[nH]c1N |
| InChIKey | FFNKBQRKZRMYCL-UHFFFAOYSA-N |
| PubChem CID | 85515 |
| EC No. | 240-665-6 |
| DTXSID | DTXSID9066091 |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 123 |
| Schmelzpunkt | 172-174 °C(lit.) |
| Siedepunkt | 192.71°C (rough estimate) |
| Dichte | 1.2722 (rough estimate) |
| Brechungsindex | 1.7380 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 11.58±0.50(Predicted) |
| Farbe | Light yellow to brown-orange |
| BRN | 2647 |
| InChI | InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8) |
| InChIKey | FFNKBQRKZRMYCL-UHFFFAOYSA-N |
| SMILES | N1C=C(C#N)C(N)=N1 |
| CAS Datenbank | 16617-46-2(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-4-cyano-pyrazole(16617-46-2) |
| EPA chemische Informationen | 1H-Pyrazole-4-carbonitrile, 3-amino- (16617-46-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301+H311+H331 (15.4%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 13 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (61.5%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3439 |
| Zollcode | 29331990 |
| R-Sätze (R) | 20/21/22-20/21-36/37/38 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 22-24/25-23-36-26 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
The molecular structure of 3-Amino-4-pyrazolecarbonitrile contains a cyano structure and an active amino unit. Its solubility in water is low, but its solubility in alcoholic organic solvents is high. As an intermediate in organic synthesis and medicinal chemistry, 3-Amino-4-pyrazolecarbonitrile can synthesize drug molecules. For example, it can be used to synthesize the drug molecule zaleplon.
Verwenden
3-Amino-4-pyrazolecarbonitrile has been a useful synthetic intermediate.