1.0 2016-06-03 13:39:11 UTC 2026-03-27 01:48:04 UTC 1,3,9-Trimethylxanthin (Isocoffein) SmallMolecule 1,3,9-Trimethylxanthin (Isocoffein) is an organic compound with the chemical formula C8H10N4O2 and an average molecular weight of 194.19 g/mol. 1,3,9-Trimethylxanthin (Isocoffein) belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. The compound is identified in 20 recorded sources across various categories. Within household cleaning and consumer products, it is found in perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, pipe accessories, other smoking requisites, and four additional sources. In the context of food, food processing, and cookware, it is associated with fermentation processes for beer, food preservation, the preparation of vinegar, the preparation of wort, and the preparation of wine or sparkling wine, among one other source. Additionally, the compound is released from electrical and electronic equipment, specifically including electric switches, electrically stimulated smoking devices, electrodes, hybrid capacitors, and fixed capacitors and their manufacture. C8H10N4O2 194.194 194.080375578 1,3,9-trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione 1,3,9-trimethylpurine-2,6-dione 519-32-4 CN1C=NC2=C1N(C)C(=O)N(C)C2=O InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 LPHGQDQBBGAPDZ-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 6-oxopurines Alkaloids and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-substituted imidazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrimidones Ureas Vinylogous amides 6-oxopurine Alkaloid or derivatives Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole Lactam N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purinone Pyrimidine Pyrimidone Urea Vinylogous amide Xanthine Aromatic heteropolycyclic compounds Detected and Not Quantified logp -0.20 ALOGPS logs -1.23 ALOGPS solubility 1.15e+01 g/l ALOGPS logp -0.58 ChemAxon pka_strongest_basic 2.3 ChemAxon iupac 1,3,9-trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione ChemAxon average_mass 194.194 ChemAxon mono_mass 194.080375578 ChemAxon smiles CN1C=NC2=C1N(C)C(=O)N(C)C2=O ChemAxon formula C8H10N4O2 ChemAxon inchi InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 ChemAxon inchikey LPHGQDQBBGAPDZ-UHFFFAOYSA-N ChemAxon polar_surface_area 58.44 ChemAxon refractivity 48.52 ChemAxon polarizability 18.88 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bae7e7458> 1326 1286