HuagongsheHuagongshe Chemistry Print Report · For research reference only
Tilbroquinol
7-Bromo-5-methyl-8-quinolinol · 7-bromo-5-methylquinolin-8-ol · 8-Quinolinol, 7-bromo-5-methyl-
Identifiers & Physical Properties
| CAS No. | 7175-09-9 |
|---|---|
| Molecular formula | C10H8BrNO |
| Average molar mass | 238.08 g/mol |
| Monoisotopic mass | 236.97892598 g/mol |
| SMILES | Cc1cc(Br)c(O)c2ncccc12 |
| InChIKey | JMOVFFLYGIQXMM-UHFFFAOYSA-N |
| PubChem CID | 65592 |
| ChEMBL | CHEMBL1788385 |
| ChEBI | CHEBI:134965 |
| EC No. | 230-533-6 |
| DTXSID | DTXSID80221973 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 33.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 188 |
| Melting point | 160 °C(Solv: ethanol (64-17-5)) |
| Boiling point | 342.2±37.0 °C(Predicted) |
| Density | 1.612±0.06 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Solubility | DMSO (Slightly), Methanol (Slightly, Heated) |
| pKa (acidity coefficient) | 3.79±0.30(Predicted) |
| Physical state | Powder |
| Color | Light yellow to yellow |
| FDA UNII | P6SB125NHA |
Safety & Regulations
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)TilbroquinolvMost-DILI-concern8WithdrawnDOI:10.1016/j.drudis.2016.02.015 |
|---|
Applications & Uses
Uses
Tilbroquinol is used in the synthesis of o-chloro hydroxy derivatives in pyridine and quinoline.