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| CAS No.: | 15837-08-8 |
|---|---|
| Name: | 2,6-DIHYDROXY-3,9-DIMETHYLPURINE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H8N4O2 |
| Molecular Weight: | 180.166 |
| Synonyms: | 2,6-Dihydroxy-3,9-dimethylpurine;3,9-Dimethylxanthine;3,9-Dihydro-3,9-dimethyl-1h-purine-2,6-dione;9-Hydro-7-dehydro-3,9-dimethylxanthine; |
| EINECS: | 239-942-4 |
| Density: | 1.6g/cm3 |
| Melting Point: | ≥300 °C |
| Safety: | 22-24/25 |
| PSA: | 72.68000 |
| LogP: | -1.03970 |
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- Total:7 Page 1 of 1 1
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Specification
The 1H-Purine-2,6-dione,3,9-dihydro-3,9-dimethyl-, with the CAS registry number 15837-08-8, is also known as 2,6-Dihydroxy-3,9-dimethylpurine. Its EINECS number is 239-942-4. This chemical's molecular formula is C7H8N4O2 and molecular weight is 180.16. What's more, its systematic name is 3,9-dimethyl-3,9-dihydro-1H-purine-2,6-dione. When you are using this chemical, please be cautious about it. Do not breathe dust. What's more, you should avoid contact with skin and eyes.
Physical properties of 1H-Purine-2,6-dione,3,9-dihydro-3,9-dimethyl- are: (1)ACD/LogP: -0.72; (2)ACD/LogD (pH 5.5): -0.72; (3)ACD/LogD (pH 7.4): -0.72; (4)#H bond acceptors: 6; (5)#Freely Rotating Bonds: 0; (6)#H bond donors: 1; (7)Polar Surface Area: 58.44.
Preparation: this chemical can be prepared by 5-formylamino-1-methyl-6-methylamino-1H-pyrimidine-2,4-dione by heating. This reaction will need reagent formic acid and solvents formamide, H2O with the reaction time of 30 min. The yield is about 80%.
Uses of 1H-Purine-2,6-dione,3,9-dihydro-3,9-dimethyl-: it can be used to produce 8-bromo-3,9-dimethylxanthine at the temperature of 60°C. It will need reagent Br2, AcOH and solvent acetic acid with the reaction time of 1 hour. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ncn(c1N(C(=O)N2)C)C
(2)Std. InChI: InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)
(3)Std. InChIKey: HEOWZFHIJSYJIC-UHFFFAOYSA-N