1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-
1-n-Hexyltheobromine
CAS: 1028-33-7
Molecular Formula: C13H20N4O2
1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl- - Names and Identifiers
1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl- - Physico-chemical Properties
| Molecular Formula | C13H20N4O2 |
| Molar Mass | 264.32 |
| Density | 1.23±0.1 g/cm3(Predicted) |
| Melting Point | 80-81°C |
| Boling Point | 452.5±37.0 °C(Predicted) |
| Merck | 14,7127 |
| BRN | 270632 |
| pKa | 0.53±0.70(Predicted) |
| Storage Condition | Room Temprature |
| MDL | MFCD00041424 |
1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl- - Risk and Safety
| Risk Codes | 22 - Harmful if swallowed |
| Safety Description | S22 - Do not breathe dust. S36/37 - Wear suitable protective clothing and gloves. S36 - Wear suitable protective clothing. |
| RTECS | UO8450000 |
| TSCA | T |
| Hazard Class | IRRITANT-HARMFUL |
1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl- - Reference Information
| Application | 1-n-hexyl theobromine is also called 1-hexyl -3, 7-dimethyl-1H-purin-2, 6(3H,7H)-diketone, which can be prepared by nucleophilic substitution of theobromine and halogenated hydrocarbon, and can be used as an intermediate in pharmaceutical synthesis and an intermediate in organic synthesis, it is mainly used in laboratory research and development process and chemical medicine synthesis process. |
| preparation | NaH(444mg,11mmol,60% in mineral oil) was washed with hexane (2 × 8mL), and nitrogen was added and suspended in DMSO(30mL). The NaH solution was heated to 60°C under stirring, and then theobromine (1,2g,11mmol) was added as a solid at one time. After 20 minutes, add the desired alkyl halide (11mmol) at a time, allow the reaction to proceed overnight, then cool to room temperature and quench with water (2mL). After vacuum concentration of the solution, the resulting solid was resuspended in CHCl3(50mL). The solution was washed with saturated ammonium chloride (20mL), then washed with salt water (20mL) and concentrated. 1-hexyl -3, 7-dimethyl-1H-purin-2, 6(3H,7H)-dione (5): recovered yield = 2.6g light yellow solid, 89%. |
Last Update：2024-04-09 20:48:19
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