1.0 2016-09-30 22:37:54 UTC 2020-05-11 20:38:09 UTC BMDB0000875 BMDB00875 Trigonelline 1-Methyl-1,2-dihydropyridine-3-carboxylate C7H9NO2 139.154 139.063328534 1-methyl-1,2-dihydropyridine-3-carboxylic acid trigonellin CN1CC(=CC=C1)C(O)=O InChI=1S/C7H9NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-4H,5H2,1H3,(H,9,10) YCABHAGDPZAUBJ-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 Allylamines Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Enamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Trialkylamines Aliphatic heteromonocyclic compound Allylamine Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Dihydropyridinecarboxylic acid derivative Enamine Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Tertiary aliphatic amine Tertiary amine Aliphatic heteromonocyclic compounds Solid logp 0.04 ALOGPS logs 0.24 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic 8.72 ChemAxon iupac 1-methyl-1,2-dihydropyridine-3-carboxylic acid ChemAxon average_mass 139.154 ChemAxon mono_mass 139.063328534 ChemAxon smiles CN1CC(=CC=C1)C(O)=O ChemAxon formula C7H9NO2 ChemAxon inchi InChI=1S/C7H9NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-4H,5H2,1H3,(H,9,10) ChemAxon inchikey YCABHAGDPZAUBJ-UHFFFAOYSA-N ChemAxon polar_surface_area 40.54 ChemAxon refractivity 39.18 ChemAxon polarizability 14.11 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 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::MsMs 1296853 Specdb::MsMs 1296854 Specdb::MsMs 1296855 Specdb::MsMs 1411495 Specdb::MsMs 1411496 Specdb::MsMs 1411497 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 21276947 Trigonelline Sarett, Herbert P.; Perlzweig, William A.; Levy, Edward D. Synthesis and excretion of trigonelline. Journal of Biological Chemistry (1940), 135 483-5.