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| Catalog Number | CI-SC-1116 |
| Product Name | Caffeine Carboxylic Acid |
| CAS | 652-37-9 |
| Structure |  |
| Synonyms | 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Theophyllin-7-ylacetic acid;Caffeine Carboxylic Acid |
| IUPAC Name | 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid |
| Molecular Weight | 238.2 g/mol |
| Molecular Formula | C9H10N4O4 |
| InChI | InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) |
| InChI Key | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Melting Point | 270-272 °C |
| Purity | 95% |
| Appearance | Solid |
| Isomeric SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O |
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