HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Nitro-1H-pyrazole-3-carboxylic acid
4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID · NSC 1411 · AKOS B000132 · TIMTEC-BB SBB001727 · 4-Nitropyrazole-3-carboxylic · 3-Carboxy-4-nitro-1H-pyrazole · 4-NITRO-3-PYRAZOLECARBOXYLIC ACID · 4-NITROPYRAZOLE-3-CARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 5334-40-7 |
|---|---|
| Summenformel | C4H3N3O4 |
| Durchschnittliche Molmasse | 157,08 g/mol |
| Monoisotopische Masse | 157,01235559 g/mol |
| SMILES | O=C(O)c1[nH]ncc1[N+](=O)[O-] |
| InChIKey | ZMAXXOYJWZZQBK-UHFFFAOYSA-N |
| PubChem CID | 219739 |
| EC No. | 629-403-5 |
| DTXSID | DTXSID30277268 |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 112 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 188 |
| Schmelzpunkt | 195°C |
| Siedepunkt | 509.6±35.0 °C(Predicted) |
| Dichte | 1.840±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 1.41±0.35(Predicted) |
| Farbe | Cream |
| InChI | InChI=1S/C4H3N3O4/c8-4(9)3-2(7(10)11)1-5-6-3/h1H,(H,5,6)(H,8,9) |
| InChIKey | ZMAXXOYJWZZQBK-UHFFFAOYSA-N |
| SMILES | N1C=C([N+]([O-])=O)C(C(O)=O)=N1 |
| CAS Datenbank | 5334-40-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-36/37/39-37/39-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Nitro-1H-pyrazole-3-carboxylic Acid, is a building block used for the synthesis of biologically active compounds. It is an intermediate for the synthesis of pyrazole-benzimidazole derivatives as potent Aurora A/B kinase inhibitors.