Caffeine (also spelled
caffein)
[4] is a bitter, white crystalline xanthine alkaloid that is apsychoactive stimulant. Caffeine was isolated from coffee in 1820 by a German chemist,Friedlieb Ferdinand Runge, and in 1821 by French chemists working independently; viz., byRobiquet and by Pelletier and Caventou. It was Pelletier, noting that the drug had been isolated from coffee (French:
café), who coined the word "cafeine",
[5] which became the English word "caffeine".
Caffeine (also spelled
caffein)
[4] is a bitter, white crystalline xanthine alkaloid that is apsychoactive stimulant. Caffeine was isolated from coffee in 1820 by a German chemist,Friedlieb Ferdinand Runge, and in 1821 by French chemists working independently; viz., byRobiquet and by Pelletier and Caventou. It was Pelletier, noting that the drug had been isolated from coffee (French:
café), who coined the word "cafeine",
[5] which became the English word "caffeine".
| IUPAC name[hide]1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione |
| Other names[hide]1,3,7-trimethylxanthine, trimethylxanthine, methyltheobromine, 7-methyltheophylline, theine, mateine, guaranine |
| Identifiers |
| CAS number | 58-08-2 |
| PubChem | 2519 |
| ChemSpider | 2424 |
| UNII | 3G6A5W338E |
| EC-number | 200-362-1 |
| DrugBank | DB00201 |
| KEGG | D00528 |
| ChEBI | CHEBI:27732 |
| ChEMBL | CHEMBL113 |
| IUPHAR ligand | 407 |
| RTECS number | EV6475000 |
| SMILES[show] |
| InChI[show] |
| Properties |
| Molecular formula | C8H10N4O2 |
| Molar mass | 194.19 g/mol |
| Exact mass | 194.080376 u |
| Appearance | Odorless, white needles or powder |
| Density | 1.23 g/cm3, solid[1] |
| Melting point | 227–228 °C(anhydrous);234–235 °C(monohydrate) |
| Boiling point | 178 °C subl. |
| Solubility in water | 2.17 g/100 ml (25 °C)
18.0 g/100 ml (80 °C)
67.0 g/100 ml (100 °C) |
| Acidity (pKa) | −0.13–1.22[2] |
| Dipole moment | 3.64 D (calculated) |
| Hazards |
| MSDS | ICSC 0405 |
| EU Index | 613-086-00-5 |
| EU classification | Harmful (Xn) |
| R-phrases | R22 |
| S-phrases | (S2) |
| NFPA 704 | 020 |
| LD50 | 192 mg/kg (rat, oral)[3] |
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Except where noted otherwise, data are given for materials in their standard state (at 25 °C, 100 kPa) |
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