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Pyrido[2,3-d]imidazol
4H-Imidazo[4,5-b]pyridine · PBTFL44 · 1-deazapurine · 3,4-diazaindole · 4-AZABENZIMIDAZOLE · 7-azabenzimidazole · TIMTEC-BB SBB004292 · Imidazo(4,5-b)pyridine
![Molekülstruktur von Pyrido[2,3-d]imidazol](/img/chemical/67504.png)
Identifikatoren & physikalische Daten
| CAS No. | 273-21-2 |
|---|---|
| Summenformel | C6H5N3 |
| Durchschnittliche Molmasse | 119,12 g/mol |
| Monoisotopische Masse | 119,04834716 g/mol |
| SMILES | c1cnc2nc[nH]c2c1 |
| InChIKey | GAMYYCRTACQSBR-UHFFFAOYSA-N |
| PubChem CID | 67504 |
| ChEMBL | CHEMBL4476663 |
| ChEBI | CHEBI:59952 |
| EC No. | 205-987-3 |
| DTXSID | DTXSID9075375 |
| Lokaler Name | Pyrido[2,3-d]imidazol |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 104 |
| LogP (Verteilungskoeffizient) | 0.3 |
| Schmelzpunkt | 148-151 °C (lit.) |
| Siedepunkt | 140-150°C/0.1mm |
| Dichte | 1.2058 (rough estimate) |
| Brechungsindex | 1.5589 (estimate) |
| Flammpunkt | 140-150°C/0.1mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in dimethylformamide. |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 8.46±0.20(Predicted) |
| BRN | 2600 |
| InChI | 1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9) |
| InChIKey | GAMYYCRTACQSBR-UHFFFAOYSA-N |
| SMILES | c1cnc2nc[nH]c2c1 |
| CAS Datenbank | 273-21-2(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Imidazo[4,5-b]pyridine (273-21-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | 1H-Imidazo4,5-bpyridine: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (98.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| RTECS-Nr. | NJ5108000 |
| R-Sätze (R) | 22 |
| Toxizität | mouse,LD50,intraperitoneal,> 200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963. |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
4-Azabenzimidazole is used in the preparation of imidazo[4,5-b]pyridine 4-oxide. It is also used as a reagent to prepare benzoylmethyl-substituted azoles which are inhibitors of nitric oxide synthase with antioxidant properties.