HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitrochinolin
AKOS 92273 · 5-NitroquinoL · 5-Nitrochinolin · 5-nitro-quinolin · 5-NITROQUINOLINE · Quinoline,5-nitro- · 5-Nitroquinoline>5-Nitroquinoline,99% · 5-NITROQUINOLINE 98+%
Identifikatoren & physikalische Daten
| CAS No. | 607-34-1 |
|---|---|
| Summenformel | C9H6N2O2 |
| Durchschnittliche Molmasse | 174,16 g/mol |
| Monoisotopische Masse | 174,04292743 g/mol |
| SMILES | O=[N+]([O-])c1cccc2ncccc12 |
| InChIKey | NDDZXHOCOKCNBM-UHFFFAOYSA-N |
| PubChem CID | 11829 |
| ChEMBL | CHEMBL164449 |
| EC No. | 210-134-3 |
| DTXSID | DTXSID8075255 |
| Lokaler Name | 5-Nitrochinolin |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 202 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.86 |
| Löslichkeit | 16.3 [ug/mL] (The mean of the results at pH 7.4)Slightly soluble in water |
| Schmelzpunkt | 71-73 °C (lit.) |
| Siedepunkt | 70-73°C |
| Dichte | 1.2190 (estimate) |
| Brechungsindex | 1.6820 (rough estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.80±0.12(Predicted) |
| Farbe | Plates from EtOH (aq) |
| InChI | InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H |
| InChIKey | NDDZXHOCOKCNBM-UHFFFAOYSA-N |
| SMILES | N1C2C(=C([N+]([O-])=O)C=CC=2)C=CC=1 |
| CAS Datenbank | 607-34-1(CAS DataBase Reference) |
| NIST chemische Informationen | Quinoline, 5-nitro-(607-34-1) |
| EPA chemische Informationen | 5-Nitroquinoline (607-34-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29334900 |
| RTECS-Nr. | VC1850000 |
| R-Sätze (R) | 20/21/22-40-68-36/37/38 |
| Toxizität | mmo-sat 10 mg/plate MUREAV 92,29,82 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 7-22-36-45-36/37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2 |
Anwendungen & Verwendung
Verwenden
5-Nitroquinoline serves as a substrate for aldehyde oxidase to study oxidative and reductive transformations, including the monitoring of product formation and relative percent activity in the presence of inhibitors such as hydralazine[6].