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| IUPAC Name: | 11,11-dioxo-5H-benzo[b][1,4]benzothiazepin-6-one |
| Description: | An impurity of Quetiapine. Quetiapine is an atypical antipsychotic used for the treatment of schizophrenia, bipolar disorder, and major depressive disorder. |
| Molecular Weight: | 259.28 |
| Molecular Formula: | C13H9NO3S |
| Canonical SMILES: | C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3S2(=O)=O |
| InChI: | InChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)18(16,17)12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15) |
| InChI Key: | QQJWUMVPNHSILZ-UHFFFAOYSA-N |
| Boiling Point: | 399.3±12.0 °C (Predicted) |
| Melting Point: | 290-292 °C |
| Density: | 1.417±0.06 g/cm3 (Predicted) |
| Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly, Heated) |
| Appearance: | White to Off-White Solid |
| Storage: | -20°C, Inert atmosphere |
| References: | Bennett, O. F., et al. J. Heterocycl. Chem., 12, 1211(1975); Nakanishi, M., et al. From Jpn. Tokkyo Koho (1970), JP 45016951 B 19700611; Catsoulacos, P. Bull. Soc. Chim. Fr., 6, 2136 (1973). |
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