1.0 2016-09-30 22:33:38 UTC 2020-05-05 18:39:48 UTC BMDB0000617 BMDB00617 2-Furoic acid 2-Carboxyfuran 2-Furancarboxylic acid 2-Furanoic acid Acide 2-furoique Acido 2-furoico alpha-Furancarboxylic acid alpha-Furoic acid Furan-2-carbonsaeure Pyromucic acid 2-Furancarboxylate 2-Furanoate a-Furancarboxylate a-Furancarboxylic acid alpha-Furancarboxylate Α-furancarboxylate Α-furancarboxylic acid a-Furoate a-Furoic acid alpha-Furoate Α-furoate Α-furoic acid Pyromucate 2-Furoate b-Furancarboxylate b-Furancarboxylic acid b-Furoate b-Furoic acid beta-Furancarboxylate beta-Furancarboxylic acid beta-Furoate beta-Furoic acid Furancarboxylate Furancarboxylic acid Furoate Furoic acid Furan-3-carboxylic 2-Furoic acid, sodium salt Furan-2-ylacetate Furan-2-carboxylate Furan-2-carboxylic acid 2-Furoic acid C5H4O3 112.0835 112.016043994 furan-2-carboxylic acid furoic acid 88-14-2 OC(=O)C1=CC=CO1 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) SMNDYUVBFMFKNZ-UHFFFAOYSA-N belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. Organic compounds Organoheterocyclic compounds Furans Furoic acid and derivatives Furoic acids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Aromatic heteromonocyclic compound Carboxylic acid Carboxylic acid derivative Furoic acid Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Aromatic heteromonocyclic compounds furoic acid Solid melting_point 133.5 °C water_solubility 37.1 mg/mL at 15 °C logp 0.64 POMONA (1987) logp 0.98 ALOGPS logs -0.62 ALOGPS logp 0.69 ChemAxon pka_strongest_acidic -6.5 ChemAxon pka_strongest_basic 6.41 ChemAxon iupac furan-2-carboxylic acid ChemAxon average_mass 112.0835 ChemAxon mono_mass 112.016043994 ChemAxon smiles OC(=O)C1=CC=CO1 ChemAxon formula C5H4O3 ChemAxon inchi InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) ChemAxon inchikey SMNDYUVBFMFKNZ-UHFFFAOYSA-N ChemAxon polar_surface_area 50.44 ChemAxon refractivity 25.71 ChemAxon polarizability 9.8 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 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::NmrTwoD 1382 Specdb::MsIr 670 Specdb::MsIr 671 Specdb::MsIr 672 Specdb::NmrOneD 1437 Specdb::NmrOneD 7202 Specdb::NmrOneD 7203 Specdb::NmrOneD 7204 Specdb::NmrOneD 7205 Specdb::NmrOneD 7206 Specdb::NmrOneD 7207 Specdb::NmrOneD 7208 Specdb::NmrOneD 7209 Specdb::NmrOneD 7210 Specdb::NmrOneD 7211 Specdb::NmrOneD 7212 Specdb::NmrOneD 7213 Specdb::NmrOneD 7214 Specdb::NmrOneD 7215 Specdb::NmrOneD 7216 Specdb::NmrOneD 7217 Specdb::NmrOneD 7218 Specdb::NmrOneD 7219 Specdb::NmrOneD 7220 Specdb::NmrOneD 7221 Specdb::MsMs 831 Specdb::MsMs 832 Specdb::MsMs 833 Specdb::MsMs 4224 Specdb::MsMs 4225 Specdb::MsMs 4226 Specdb::MsMs 4227 Specdb::MsMs 4228 Specdb::MsMs 290500 Specdb::MsMs 290501 Specdb::MsMs 290502 Specdb::MsMs 330193 Specdb::MsMs 330194 Specdb::MsMs 330195 Specdb::MsMs 437642 Specdb::MsMs 437643 Specdb::MsMs 437644 Specdb::MsMs 437645 Specdb::MsMs 437646 Specdb::MsMs 1473300 Specdb::MsMs 1473301 Specdb::MsMs 1473302 Specdb::MsMs 1473303 Specdb::MsMs 1473304 Specdb::MsMs 1473305 Specdb::CMs 931 Specdb::CMs 11113 Specdb::CMs 31171 Specdb::CMs 31816 Specdb::CMs 37650 Specdb::CMs 161274 Specdb::CMs 1070162 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 C01546 FDB000951 6919 10251740 C00000151 30845 2-Furoic_acid 2266 Hurd, Charles D.; Garrett, J. W.; Osborne, E. N. Furan reactions. IV. Furoic acid from furfural. Journal of the American Chemical Society (1933), 55 1082-4.