HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-nitro-1H-pyrazole
4-NITRO-1H-PYRAZOLE · AKOS B001469 · 4-Notropyrazole · 4-NITROPYRAZOLE · 4-nitro-pyrazol · VITAS-BB TBB000667 · 4-nitro-1h-pyrazol · Pyrazole, 4-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 2075-46-9 |
|---|---|
| Summenformel | C3H3N3O2 |
| Durchschnittliche Molmasse | 113,08 g/mol |
| Monoisotopische Masse | 113,02252634 g/mol |
| SMILES | O=[N+]([O-])c1cn[nH]c1 |
| InChIKey | XORHNJQEWQGXCN-UHFFFAOYSA-N |
| PubChem CID | 16376 |
| EC No. | 629-226-3 |
| DTXSID | DTXSID10174827 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 99,2 |
| LogP (Verteilungskoeffizient) | 0.59 |
| Schmelzpunkt | 160-164°C |
| Siedepunkt | 323°C(lit.) |
| Dichte | 1.552±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 9.63±0.50(Predicted) |
| Farbe | White |
| InChI | InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5) |
| InChIKey | XORHNJQEWQGXCN-UHFFFAOYSA-N |
| SMILES | N1C=C([N+]([O-])=O)C=N1 |
| CAS Datenbank | 2075-46-9(CAS DataBase Reference) |
| NIST chemische Informationen | 4-NO2-pyrazole(2075-46-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.DangerH302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.8%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29331990 |
| RTECS-Nr. | UQ7880000 |
| R-Sätze (R) | 22-41 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Dam. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson''s disease.