HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1H-Pyrazole, 3-methyl-4-nitro-
3-Methyl-4-nitropyra · at-7519-lua2-3-261-156g · 3-Methyl-4-nitropyrazole · 3-Methyl-4-nitropyrazole>1H-Pyrazole, 3-methyl-4-nitro- · 3-Methyl-4-nitro-1H-pyrazole,97% · 1H-Pyrazole,3-methyl-4-nitro-(9CI) · 3-Methyl-4-Nitro-1H-Pyrazole
Identifikatoren & physikalische Daten
| CAS No. | 5334-39-4 |
|---|---|
| Summenformel | C4H5N3O2 |
| Durchschnittliche Molmasse | 127,1 g/mol |
| Monoisotopische Masse | 127,0381764 g/mol |
| SMILES | Cc1[nH]ncc1[N+](=O)[O-] |
| InChIKey | WTZYTQJELOHMMJ-UHFFFAOYSA-N |
| PubChem CID | 79255 |
| EC No. | 637-288-8 |
| DTXSID | DTXSID60201490 |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 121 |
| LogP (Verteilungskoeffizient) | 0.19 |
| Schmelzpunkt | 131-134℃ |
| Siedepunkt | 325℃ |
| Dichte | 1.426±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 10.19±0.50(Predicted) |
| Farbe | White to Light yellow |
| Löslichkeit | Slightly soluble in water. |
| InChI | InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6) |
| InChIKey | WTZYTQJELOHMMJ-UHFFFAOYSA-N |
| SMILES | N1C=C([N+]([O-])=O)C(C)=N1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (84.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (84.8%) |
| Zollcode | 29331990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-37 |
Anwendungen & Verwendung
Verwenden
3-Methyl-4-nitropyrazole is a reactant used in the preparation of aminopyrazole derivatives as potent, selective and brain penetrant Leucine-rich repeat kinase 2(LRRK2) small molecule inhibitors.