| caffein; caffeine; 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione | |
| Links: | 🌍 Wikipedia, 📏 NIST, 📖Houben-Weyl, 2. Band (Coffein); p. 235, 299, 306, 887, 📖Org. Chem., v. Richter, 1. Vol (Caffeine); p. 387, 572, 590, 📖Org. Chem., v. Richter, 1. Vol (Coffeine); p. 590, |
| MeSH: | Central Nervous System Agents; Central Nervous System Stimulants; Enzyme Inhibitors; Neurotransmitter Agents; Purinergic Agents |
| CAS RN: | [58-08-2] |
| Formula: | C8H10N4O2; 194.19 g/mol |
| InChiKey: | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| SMILES: | Cn1cnc2N(C)C(=O)N(C)C(=O)c12 |
| Pharmaceutical use: | cardiac stimulant; CNS-stimulant; respiratory stimulant; viricide |
| Toxicology (LD50): | 190 mg/Kg (cat, ip); 91.0 mg/Kg(cat, iv); 175 mg/Kg(cat, iv); 125 mg/Kg(cat, or); 150 mg/Kg(cat, sc); 152 mg/Kg(cat, sc); 175 mg/Kg(dog, iv); 145 mg/Kg(dog, or); 110 mg/Kg(dog, sc); 500 mg/Kg(dog, sc); 125 mg/Kg(frog, sc); 235 mg/Kg(guinea~pig, ip); 220 mg/Kg(guinea~pig, sc); 101.0 mg/Kg(mouse, ip); 250 mg/Kg(mouse, ip); 500 mg/Kg(mouse, ip); 100 mg/Kg(mouse, iv); 185 mg/Kg(mouse, sc); 200 mg/Kg(rabbit, im); 91.0 mg/Kg(rabbit, iv); 320 mg/Kg(rabbit, or); 355 mg/Kg(rabbit, or); 250 mg/Kg(rabbit, sc); 275 mg/Kg(rabbit, sc); 245 mg/Kg(rat, ip); 104 mg/Kg(rat, iv); 200 mg/Kg(rat, or); 233 mg/Kg(rat, or); 101.0 mg/Kg(rat, sc); 250 mg/Kg(rat, sc) |
| Density: | 1.230 g/mL |
| Molar volume: | 157.9 mL/mol |
| Melting point: | 238 °C |
| Log10 partition octanol / water: | -0.07 |
| 1g dissolves in: 2.91g pyridine; 3.40g aniline; 7.63g benzaldehyde; 8.00g trichloromethane; 38.46g acetic acid; 43.10g 2-propanone; 53.19g ethanol; 68.49g water; 87.72g methanol; 109.77g benzene; 131.58g trichloroethene; 138.89g pentyl acetate; 172.41g toluene; 200.00g pentanol; 374.53g diethyl ether; 1,123.60g tetrachloromethane; 1,709.40g carbon disulfide | |