1.0 2016-09-30 23:04:46 UTC 2020-04-22 15:12:20 UTC BMDB0003454 BMDB03454 4-Pyridoxolactone 4-Pyridoxic acid lactone 4-Pyridoxate lactone beta-Pyracin C8H7NO3 165.1461 165.042593095 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one 4-pyridoxolactone 4753-19-9 CC1=NC=C2COC(=O)C2=C1O InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 HHPDVQLBYQFYFA-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids Azacyclic compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Hydroxypyridines Lactones Methylpyridines Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Vinylogous acids Aromatic heteropolycyclic compound Azacycle Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Hydroxypyridine Lactone Methylpyridine Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyridine carboxylic acid Vinylogous acid Aromatic heteropolycyclic compounds a small molecule furopyridine lactone Solid logp 0.44 ALOGPS logs -0.95 ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 9.3 ChemAxon pka_strongest_basic 4.27 ChemAxon iupac 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one ChemAxon average_mass 165.1461 ChemAxon mono_mass 165.042593095 ChemAxon smiles CC1=NC=C2COC(=O)C2=C1O ChemAxon formula C8H7NO3 ChemAxon inchi InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 ChemAxon inchikey HHPDVQLBYQFYFA-UHFFFAOYSA-N ChemAxon polar_surface_area 59.42 ChemAxon refractivity 41.05 ChemAxon polarizability 15.42 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 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::CMs 3290 Specdb::CMs 38607 Specdb::CMs 134006 Specdb::CMs 141740 Specdb::MsIr 1981 Specdb::MsIr 1982 Specdb::MsIr 1983 Specdb::NmrOneD 21962 Specdb::NmrOneD 21963 Specdb::NmrOneD 21964 Specdb::NmrOneD 21965 Specdb::NmrOneD 21966 Specdb::NmrOneD 21967 Specdb::NmrOneD 21968 Specdb::NmrOneD 21969 Specdb::NmrOneD 21970 Specdb::NmrOneD 21971 Specdb::NmrOneD 21972 Specdb::NmrOneD 21973 Specdb::NmrOneD 21974 Specdb::NmrOneD 21975 Specdb::NmrOneD 21976 Specdb::NmrOneD 21977 Specdb::NmrOneD 21978 Specdb::NmrOneD 21979 Specdb::NmrOneD 21980 Specdb::NmrOneD 21981 Specdb::MsMs 179838 Specdb::MsMs 179839 Specdb::MsMs 179840 Specdb::MsMs 182172 Specdb::MsMs 182173 Specdb::MsMs 182174 Specdb::MsMs 2731684 Specdb::MsMs 2731685 Specdb::MsMs 2731686 Specdb::MsMs 2977340 Specdb::MsMs 2977341 Specdb::MsMs 2977342 FDB023177 133287 C00971 151228 16871 6936 Korte, Friedhelm; Bannuscher, Herbert. Heterocyclics in metabolism. V. The production of 4-pyridoxic acid and its lactone from pyridoxal-5-phosphate by liver homogenates. Biochemische Zeitschrift (1958), 329 451-7.