HuagongsheHuagongshe Chemistry Print Report · For research reference only
Levocetirizine N-oxide
(R)-Cetirizine N-Oxide · Levocetetrizine N-Oxide · Levocetirizine Impurity 44 · etirizine N-Oxide (R)-Isomer · (R)-Cetirizine N-Oxide DiHCl · (R)-Cetirizine N-Oxide (>90%) · (R)-Cetirizine N-Oxide DiHydrochloride · Levocetirizine IMpurity: N-Oxide IMpurity
Identifiers & Physical Properties
| CAS No. | 442863-80-1 |
|---|---|
| Molecular formula | C21H25ClN2O4 |
| Average molar mass | 404.9 g/mol |
| Monoisotopic mass | 404.150285 g/mol |
| SMILES | O=C(O)COCC[N+]1([O-])CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 |
| InChIKey | IVDOUUOLLFEMJQ-OAQYLSRUSA-N |
| PubChem CID | 29975673 |
| EC No. | 642-019-2 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 67.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 8 |
| Heavy atoms | 28 |
| Formal charge | 0 |
| Complexity | 485 |
| Melting point | >114°C (dec.) |
| Storage conditions | Hygroscopic, -20°C Freezer, Under inert atmosphere |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| pKa (acidity coefficient) | 3.27±0.10(Predicted) |
| Physical state | Solid |
| Color | White to Off-White |
| FDA UNII | 3937I0I7JC |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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Applications & Uses
Uses
A metabolite of Cetirizine.