1.0 2018-06-29 22:18:37 UTC 2020-06-04 20:45:18 UTC BMDB0062204 BMDB62204 Thiamine hydrochloride Thiamine hydrochloride, also known as thiamine HCL or vitamin B1, belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. Thiamine hydrochloride is a drug. Thiamine hydrochloride exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. Thiamin dichloride Thiamin hydrochloride Thiamine chloride hydrochloride Thiamine dichloride Thiamine HCL Thiamine(2+) dichloride Thiaminium chloride hydrochloride Vitamin b1 hydrochloride Thiamine hydrochloride Aneurin Mononitrate, thiamine Vitamin b1 Thiamin Thiamine Thiamine mononitrate Vitamin b 1 C12H18Cl2N4OS 337.269 336.057837322 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride thiamine hydrochloride chloride 67-03-8 Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 DPJRMOMPQZCRJU-UHFFFAOYSA-M belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 4,5-disubstituted thiazoles Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydrochlorides Imidolactams Organic chloride salts Organopnictogen compounds Primary alcohols Primary amines 4,5-disubstituted 1,3-thiazole Alcohol Amine Aminopyrimidine Aromatic heteromonocyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Hydrochloride Imidolactam Organic chloride salt Organic nitrogen compound Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary amine Thiamine Thiazole Aromatic heteromonocyclic compounds thiamine logp -1.88 ALOGPS logs -4.31 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 15.5 ChemAxon pka_strongest_basic 5.54 ChemAxon iupac 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride ChemAxon average_mass 337.269 ChemAxon mono_mass 336.057837322 ChemAxon smiles Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N ChemAxon formula C12H18Cl2N4OS ChemAxon inchi InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 ChemAxon inchikey DPJRMOMPQZCRJU-UHFFFAOYSA-M ChemAxon polar_surface_area 75.91 ChemAxon refractivity 73.4 ChemAxon polarizability 28.15 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 3958 Specdb::NmrOneD 4240 Specdb::MsMs 88845 Specdb::MsMs 88846 Specdb::MsMs 88847 Specdb::MsMs 151650 Specdb::MsMs 151651 Specdb::MsMs 151652 Milk 1.394 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.394 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.186 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.216 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.186 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.245 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.245 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en Milk 1.245 uM Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en FDB008416 DBSALT000205 5967 49105 Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&lang=en