| Chemical & Physical Properties | |
|---|---|
| CAS Number | 134612-80-9 |
| Catalog No. | 2A-1168724 |
| Chinese Name | (4-羟基-3-甲氧基-5-硝基苯基)(对甲苯)甲酮 |
| Synonyms | 1-(4-Hydroxy-3-methoxy-5-nitrophenyl)-3-(p-tolyl)propan-2-one; (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone |
| Molecular Formula | C15H13NO5 |
| Molecular Weight | 315.32100 |
| Density | 1.317g/cm3 |
| Boiling Point | 474.8ºC at 760mmHg |
| Storage Condition | 2-8°C |
| Application | 3-O-Methyltolcapone (Ro 40-7591) is a metabolite of Tolcapone. Tolcapone is an orally active, reversible, selective and potent COMT inhibitor. Tolcapone crosses the blood-brain barrier and can be used |
| HTC | 2914700090 |
| PubChem ID | 10241496 |
| SMILES | COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2 |
| InChI | InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3 |
| InChI Key | InChIKey=VCNSNEJUGBEWTA-UHFFFAOYSA-N |
| Use of | 3-O-Methyltolcapone (Ro 40-7591) is a metabolite of Tolcapone. Tolcapone is an orally active, reversible, selective and potent COMT inhibitor. Tolcapone crosses the blood-brain barrier, and can be used for treatment of Parkinson's disease[1][2]. Properties Name 3-O-Methyl Tolcapone Synonym More Synonyms 3-O-Methyl Tolcapone Biological Activity Description 3-O-Methyltolcapone (Ro 40-7591) is a metabolite of Tolcapone. Tolcapone is an orally active, reversible, selective and potent COMT inhibitor. Tolcapone crosses the blood-brain barrier, and can be used for treatment of Parkinson's disease[1][2]. Related Catalog Signaling Pathways >> Neuronal Signaling >> COMT Research Areas >> Neurological Disease Signaling Pathways >> Metabolic Enzyme/Protease >> COMT COMT[1][2] References [1]. Jorga K, et al. Metabolism and excretion of tolcapone, a novel inhibitor of catechol-O-methyltransferase. Br J Clin Pharmacol. 1999 Oct;48(4):513-20. [2]. Ceravolo R, et al. 18F-dopa PET evidence that tolcapone acts as a central COMT inhibitor in Parkinson's disease. Synapse. 2002 Mar 1;43(3):201-7. Chemical & Physical Properties Molecular Formula C15H13NO5 Exact Mass 315.11100 PSA 92.35000 LogP 3.49490 Index of Refraction 1.613 Safety Information Hazard Codes Xi RIDADR NONH for all modes of transport HS Code 2914700090 Synthetic Route Total: 1 Page CAS#:93899-23-1 3-O-Methyl Tolcapone CAS#:134612-80-9 Literature: US5236952 A1, ; |
| Tax Rebate | 9.0% |
| Supervision | None MFN tariff: 5.5% Ordinary tariff: 30.0% |
| Transport Info | Product name: Summary HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0% |
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