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| IUPAC Name: | 3,4-dihydroxy-5-nitrobenzoic acid |
| Description: | 3,4-Dihydroxy-5-nitrobenzoic Acid is a useful synthetic intermediate in the synthesis of Entacapone (E558500); a peripherally selective inhibitor of catechol-O-methyltransferase (COMT). Also an antiparkinsonian. |
| Molecular Weight: | 199.12 |
| Molecular Formula: | C7H5NO6 |
| Canonical SMILES: | C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C(=O)O |
| InChI: | InChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12) |
| InChI Key: | HDPSONAKHMNQPA-UHFFFAOYSA-N |
| Melting Point: | >222ºC (dec.) |
| Solubility: | DMSO (Slightly), Methanol (Slightly) |
| Appearance: | Yellow to Beige Solid |
| Storage: | Hygroscopic, -20°C Freezer, Under inert atmosphere |
| References: | Karlsson, M., et al. J. Pharm. Biomed. Anal., 10, 593 (1992); Nissinen, E., et al. Arch. Pharmacol., 346, 262 (1992); Wikberg, T., et al. Eur. J. Drug Metab. Pharmacokinet., 18, 359 (1993). |
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