1.0 2016-09-30 23:14:25 UTC 2020-05-11 19:32:21 UTC BMDB0004988 BMDB04988 Pi-Methylimidazoleacetic acid 1-Methyl-imidazole-5-acetic acid pros-Methylimidazoleacetic acid 1-Methyl-imidazole-5-acetate pros-Methylimidazoleacetate Pi-methylimidazoleacetate p-MIAA 1-Methyl-5-imidazoleacetic acid Pi-methylimidazoleacetic acid 1-Methyl-5-imidazoleacetate C6H8N2O2 140.1399 140.05857751 2-(1-methyl-1H-imidazol-5-yl)acetic acid P-miaa 4200-48-0 CN1C=NC=C1CC(O)=O InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) UJCGYTCAMOHYCG-UHFFFAOYSA-N belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives N-substituted imidazoles Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Aromatic heteromonocyclic compounds imidazolyl carboxylic acid Solid logp -0.39 ALOGPS logs -1.38 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 3.81 ChemAxon pka_strongest_basic 6.63 ChemAxon iupac 2-(1-methyl-1H-imidazol-5-yl)acetic acid ChemAxon average_mass 140.1399 ChemAxon mono_mass 140.05857751 ChemAxon smiles CN1C=NC=C1CC(O)=O ChemAxon formula C6H8N2O2 ChemAxon inchi InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) ChemAxon inchikey UJCGYTCAMOHYCG-UHFFFAOYSA-N ChemAxon polar_surface_area 55.12 ChemAxon refractivity 35.09 ChemAxon polarizability 13.38 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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::MsIr 2267 Specdb::MsIr 2268 Specdb::MsIr 2269 Specdb::NmrOneD 54822 Specdb::NmrOneD 54823 Specdb::NmrOneD 54824 Specdb::NmrOneD 54825 Specdb::NmrOneD 54826 Specdb::NmrOneD 54827 Specdb::NmrOneD 54828 Specdb::NmrOneD 54829 Specdb::NmrOneD 54830 Specdb::NmrOneD 54831 Specdb::NmrOneD 54832 Specdb::NmrOneD 54833 Specdb::NmrOneD 54834 Specdb::NmrOneD 54835 Specdb::NmrOneD 54836 Specdb::NmrOneD 54837 Specdb::NmrOneD 54838 Specdb::NmrOneD 54839 Specdb::NmrOneD 54840 Specdb::NmrOneD 54841 Specdb::MsMs 60966 Specdb::MsMs 60967 Specdb::MsMs 60968 Specdb::MsMs 117417 Specdb::MsMs 117418 Specdb::MsMs 117419 Specdb::MsMs 2667313 Specdb::MsMs 2667314 Specdb::MsMs 2667315 Specdb::MsMs 3011990 Specdb::MsMs 3011991 Specdb::MsMs 3011992 Specdb::CMs 13485 Specdb::CMs 38828 Specdb::CMs 134713 Specdb::CMs 142447 Brain 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 FDB023572 4954265 6451814 70966 7239