1.0 2010-04-08 22:07:08 UTC 2019-11-26 03:01:08 UTC FDB006415 Oryzenin Oryzenin, also known as thiamin or vitamin b1, is a member of the class of 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. Oryzenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzenin can be found in rice, which makes oryzenin a potential biomarker for the consumption of this food product. C12H17ClN4OS 300.808 300.081159583 5-(2-hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride β-amin chloride 59-43-8 [Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1 MYVIATVLJGTBFV-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. Thiamines Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Aromatic heteromonocyclic compounds 4,5-disubstituted thiazoles Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives 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 Imidolactam Organic chloride salt Organic nitrogen compound Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Primary amine Thiamine Thiazole thiamine logp -1.89 ALOGPS logs -4.28 ALOGPS solubility 1.57e-02 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 8.36 ChemAxon pka_strongest_basic 2.14 ChemAxon iupac 5-(2-hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride ChemAxon average_mass 300.808 ChemAxon mono_mass 300.081159583 ChemAxon smiles [Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 ChemAxon formula C12H17ClN4OS ChemAxon inchi InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1 ChemAxon inchikey MYVIATVLJGTBFV-UHFFFAOYSA-M ChemAxon polar_surface_area 72.35 ChemAxon refractivity 82.18 ChemAxon polarizability 28.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69516 Specdb::MsMs 69517 Specdb::MsMs 69518 Specdb::MsMs 127815 Specdb::MsMs 127816 Specdb::MsMs 127817 Rice Type 1 specific Oryza sativa 4530