HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitrobenzimidazol
6-NITROBENZIMIDAZOLE · 5-NITRO-1H-BENZIMIDAZOLE · 5-NITRO-1H-BENZO[D]IMIDAZOLE · nci-c01912 · BIO-FARMA BF002407 · 6-nitrobenzimdazole · 6-nitro-benzimidazo · 5-Nrtiobenzimidazole
Identifikatoren & physikalische Daten
| CAS No. | 94-52-0 |
|---|---|
| Summenformel | C7H5N3O2 |
| Durchschnittliche Molmasse | 163,13 g/mol |
| Monoisotopische Masse | 163,03817641 g/mol |
| SMILES | O=[N+]([O-])c1ccc2nc[nH]c2c1 |
| InChIKey | XPAZGLFMMUODDK-UHFFFAOYSA-N |
| PubChem CID | 7195 |
| ChEMBL | CHEMBL164921 |
| EC No. | 202-341-2 |
| DTXSID | DTXSID8020965 |
| Lokaler Name | 5-Nitrobenzimidazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Schmelzpunkt | 207-210 °C |
| Siedepunkt | 290.19°C (rough estimate) |
| Dichte | 1.4141 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 0.5g/l<0.01 g/100 mL at 16.5 ºC |
| pKa (Säurekonstante) | 10.95±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Light Beige |
| pH | 6 (10g/l, H2O, 20℃)(slurry) |
| BRN | 7926 |
| Henry-Konstante | 2.7×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9) |
| InChIKey | XPAZGLFMMUODDK-UHFFFAOYSA-N |
| SMILES | [N+](=O)([O-])c1cc2[nH]cnc2cc1 |
| CAS Datenbank | 94-52-0(CAS DataBase Reference) |
| EPA chemische Informationen | 5-Nitrobenzimidazole (94-52-0) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29339990 |
| RTECS-Nr. | DD9800000 |
| R-Sätze (R) | 36/37/38-40-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-45-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 94-52-0(Hazardous Substances Data) |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Nitrobenzimidazole acts as a reagent in the synthesis of benzimidazoles derivatives with antibacterial and antifungal activities. It also functions as a reagent in the synthesis of xanthine oxidase, a key enzyme that catalyze xanthine to uric acid causing hyperuricemia in humans.