1.0 2016-09-30 23:26:03 UTC 2020-04-22 15:18:36 UTC BMDB0006794 BMDB06794 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 5-(2'-Carboxyethyl)-4,6-dihydroxypicolinic acid 5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate 5-(2-Carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylate C9H9NO6 227.1709 227.042987025 5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid 5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16) PAKGMMKOUIXEKV-UHFFFAOYSA-N belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridinecarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Enols Hydrocarbon derivatives N-acylimines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Dihydropyridinecarboxylic acid derivative Enol Hydrocarbon derivative N-acylimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic heteromonocyclic compounds Solid logp -0.38 ALOGPS logs -2.03 ALOGPS logp -0.45 ChemAxon pka_strongest_acidic 2.53 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid ChemAxon average_mass 227.1709 ChemAxon mono_mass 227.042987025 ChemAxon smiles OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O ChemAxon formula C9H9NO6 ChemAxon inchi InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16) ChemAxon inchikey PAKGMMKOUIXEKV-UHFFFAOYSA-N ChemAxon polar_surface_area 124.26 ChemAxon refractivity 50.69 ChemAxon polarizability 19.86 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20819 Specdb::CMs 39090 Specdb::CMs 153564 Specdb::NmrOneD 91432 Specdb::NmrOneD 91433 Specdb::NmrOneD 91434 Specdb::NmrOneD 91435 Specdb::NmrOneD 91436 Specdb::NmrOneD 91437 Specdb::NmrOneD 91438 Specdb::NmrOneD 91439 Specdb::NmrOneD 91440 Specdb::NmrOneD 91441 Specdb::NmrOneD 91442 Specdb::NmrOneD 91443 Specdb::NmrOneD 91444 Specdb::NmrOneD 91445 Specdb::NmrOneD 91446 Specdb::NmrOneD 91447 Specdb::NmrOneD 91448 Specdb::NmrOneD 91449 Specdb::NmrOneD 91450 Specdb::NmrOneD 91451 Specdb::MsMs 312379 Specdb::MsMs 312380 Specdb::MsMs 312381 Specdb::MsMs 357622 Specdb::MsMs 357623 Specdb::MsMs 357624 Specdb::MsMs 2686605 Specdb::MsMs 2686606 Specdb::MsMs 2686607 Specdb::MsMs 2992730 Specdb::MsMs 2992731 Specdb::MsMs 2992732 35016024 FDB024082 C05655