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| | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione Basic information |
| Product Name: | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione | | Synonyms: | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione;8-broMo-7-(but-2-ynyl)-3-Methyl-3,7-dihydropurine-2,6-dione;3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine;8-Bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione;8-broMo-7-(but-2-yn-1-yl)-3-Methyl-1H-purine-2,6(3H,7H)-dione;8-broMo-7-but-2-yn-1-yl-3-Methyl-3,7-dihydro-1H-purine-2,6-dione;8-BroMo-7-(2-butyn-a-yl)-3,7-dihydro-3-Methyl-1-1H-purine-2,6-dione;Linagliptin interMediateC | | CAS: | 666816-98-4 | | MF: | C10H9BrN4O2 | | MW: | 297.11 | | EINECS: | 613-975-8 | | Product Categories: | 666816-98-4 | | Mol File: | 666816-98-4.mol |  |
| | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione Chemical Properties |
| Melting point | 285 °C | | density | 1.71 | | storage temp. | 2-8°C | | solubility | DMSO (Slightly), Methanol (Slightly) | | form | powder to crystal | | pka | 8.91±0.70(Predicted) | | color | White to Almost white | | InChI | InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17) | | InChIKey | HFZOBQSHTNNKFY-UHFFFAOYSA-N | | SMILES | N1(CC#CC)C2=C(N(C)C(=O)NC2=O)N=C1Br | | LogP | 1.25 at 20℃ | | CAS DataBase Reference | 666816-98-4 |
| | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione Usage And Synthesis |
| Chemical Properties | White powder | | Synthesis | 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione (2.450 g, 10 mmol),1-bromo-2-butyne (1.596 g, 12 mmol), Sodium carbonate (1.590 g, 15 mmol), and 20mL of acetone was added to a 100mL flask. The reaction system was heated to 40 ° C, and the reaction was stirred for 4h. After the reaction was cooled to room temperature, suction filtration was performed, and the filter cake was washed with methanol to obtain a crude product as a pale yellow solid. The crude product was reconstituted with dichloromethane and cyclohexane. Yield 2.912 g of 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione. The yield was 98%, and the purity was 99.9%. | | References | [1] Patent: US2015/274728, 2015, A1. Location in patent: Paragraph 0056-0060
[2] Patent: , 2016, . Location in patent: Paragraph 0097;0098
[3] Patent: WO2014/97314, 2014, A1. Location in patent: Page/Page column 9
[4] Patent: CN104292228, 2016, B. Location in patent: Paragraph 0057-0058; 0089-0092
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 26, p. 6450 - 6453 |
| | 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione Preparation Products And Raw materials |
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