1.0 2016-09-30 23:09:04 UTC 2020-04-22 15:13:40 UTC BMDB0004291 BMDB04291 5-Pyridoxolactone 5-Pyridoxic acid lactone 5-Pyridoxate lactone 3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone 5-Pyridoxic acid g-lactone a-Pyracin alpha-Pyracin Pyracin-5 Pyridoxic acid gamma-lactone C8H7NO3 165.1461 165.042593095 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one 5-pyridoxolactone 4543-56-0 CC1=NC=C2C(=O)OCC2=C1O InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 PPAXBSPBIWBREI-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 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 Aromatic heteropolycyclic compounds a small molecule furopyridine lactone phenols Solid logp 0.42 ALOGPS logs -1.01 ALOGPS logp 0.14 ChemAxon pka_strongest_acidic 7.92 ChemAxon pka_strongest_basic 4.16 ChemAxon iupac 7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-3-one ChemAxon average_mass 165.1461 ChemAxon mono_mass 165.042593095 ChemAxon smiles CC1=NC=C2C(=O)OCC2=C1O ChemAxon formula C8H7NO3 ChemAxon inchi InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 ChemAxon inchikey PPAXBSPBIWBREI-UHFFFAOYSA-N ChemAxon polar_surface_area 59.42 ChemAxon refractivity 41.05 ChemAxon polarizability 15.44 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::MsMs 304840 Specdb::MsMs 304841 Specdb::MsMs 304842 Specdb::MsMs 348136 Specdb::MsMs 348137 Specdb::MsMs 348138 Specdb::MsMs 2731573 Specdb::MsMs 2731574 Specdb::MsMs 2731575 Specdb::MsMs 2977436 Specdb::MsMs 2977437 Specdb::MsMs 2977438 Specdb::MsIr 2184 Specdb::MsIr 2185 Specdb::MsIr 2186 Specdb::CMs 17548 Specdb::CMs 38751 Specdb::CMs 148728 Specdb::NmrOneD 48102 Specdb::NmrOneD 48103 Specdb::NmrOneD 48104 Specdb::NmrOneD 48105 Specdb::NmrOneD 48106 Specdb::NmrOneD 48107 Specdb::NmrOneD 48108 Specdb::NmrOneD 48109 Specdb::NmrOneD 48110 Specdb::NmrOneD 48111 Specdb::NmrOneD 48112 Specdb::NmrOneD 48113 Specdb::NmrOneD 48114 Specdb::NmrOneD 48115 Specdb::NmrOneD 48116 Specdb::NmrOneD 48117 Specdb::NmrOneD 48118 Specdb::NmrOneD 48119 Specdb::NmrOneD 48120 Specdb::NmrOneD 48121 FDB023360 70672 78300 C06052 2124 CPD-9028 Huff, Jesse W.; Perlzweig, Wm. A. A product of oxidative metabolism of pyridoxine, 2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine (4-pyridoxic acid). I. Isolation from urine, structure, and synthesis. Journal of Biological Chemistry (1944), 155 345-55.