HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(6-Bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
rac-Bedaquiline-d6 · Bedaquiline Impurity 32 · Bedaquiline Diastereomers mixer · Bedaquiline (Mixture of DiastereoMers) · rac-Bedaquiline (Mixture of Diastereomers) · 3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-
Identifikatoren & physikalische Daten
| CAS No. | 654655-80-8 |
|---|---|
| Summenformel | C32H31BrN2O2 |
| Durchschnittliche Molmasse | 555,5 g/mol |
| Monoisotopische Masse | 554,15689 g/mol |
| SMILES | COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12 |
| InChIKey | QUIJNHUBAXPXFS-UHFFFAOYSA-N |
| PubChem CID | 10437679 |
| ChEMBL | CHEMBL4068649 |
Chemische & physikalische Eigenschaften
| XLogP | 7,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 37 |
| Formalladung | 0 |
| Komplexität | 715 |
| Schmelzpunkt | >164°C (dec.) |
| Siedepunkt | 702.7±60.0 °C(Predicted) |
| Dichte | 1.322±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer, Under Inert Atmosphere |
| Löslichkeit | Acetonitrile (Slightly, Heated) Chloroform (Slightly, Heated), DMSO (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.05±0.29(Predicted) |
| Farbe | Off-White to Pale Yellow |
| InChIKey | QUIJNHUBAXPXFS-UHFFFAOYSA-N |
| SMILES | c1cc2nc(OC)c(C(c3ccccc3)C(CCN(C)C)(O)c3cccc4ccccc34)cc2cc1Br |
Anwendungen & Verwendung
Verwenden
Bedaquiline is a diarylquinoline derivative that acts as a mycobacterial inhibitor. Bedaquiline shows promise as potential drug in the treatment of tuberculosis.