| CAS Number | 69-89-6 |
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| EC/List No. | 200-718-6 |
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| Molecular Formula | C5H4N4O2 |
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| Molecular Weight | 152.11 g/mol |
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| Melting Point | >300 °C (dec.) |
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| Boiling Point | Sublimes (dec.) |
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| Refractive Index | 1.8500 (estimate) |
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| SMILES | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
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| InChIKey | LRFVTYWOQMYALW-UHFFFAOYSA-N |
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| Description | Xanthine (3,7-dihydropurine-2,6-dione), the purine alkaloid parent core. The parent compound of caffeine, theophylline, and theobromine; an important bioactive scaffold. |
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| Applications | Pharmaceutical intermediate; purine scaffold; alkaloid |
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| Hazard Class | Skin Sens. 1; Eye Irrit. 2 |
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| Hazard Statements | H317; H319 |
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| Precautionary Statements | P261; P264; P272; P280; P302+P352; P305+P351+P338; P321; P333+P313; P337+P313; P362+P364; P501 |
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