1.0 2011-09-21 00:22:41 UTC 2015-10-09 22:32:02 UTC FDB022977 Phenylpropiolic acid Phenylpropiolic acid is one of a number of phenylpropanoid, natural products occurring in plants pathways involved in plant resistance providing building units of physical barriers against pathogen invasion, synthesizing an array of antibiotic compounds, and producing signals implicated in the mounting of plant resistance. (PMID 15199968) Phenylpropiolic acid is a cis-pyrrolidinone that has been tested as an inhibitors of type II 17beta-hydroxysteroid dehydrogenase for the treatment of osteoporosis. (PMID 16806919) [HMDB] 3-Phenyl-2-propynoate 3-Phenyl-2-propynoic acid 3-phenyl-propiolate 3-phenyl-propiolic acid 3-Phenylpropiolate 3-Phenylpropiolic acid 3-Phenylpropynoate 3-Phenylpropynoic acid b-phenylpropargylate b-phenylpropargylic acid beta-phenylpropargylate beta-phenylpropargylic acid phenyl-(8CI)propiolate phenyl-(8CI)propiolic acid phenyl-propiolate phenyl-propiolic acid Phenylacetylene monocarboxylate Phenylacetylene monocarboxylic acid Phenylacetylenecarboxylate Phenylacetylenecarboxylic acid Phenylpropiolate Phenylpropioplate Phenylpropioplic acid Phenylpropynoate Phenylpropynoic acid C9H6O2 146.1427 146.036779436 3-phenylprop-2-ynoic acid phenylpropiolic acid 637-44-5 OC(=O)C#CC1=CC=CC=C1 InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Solid logp 1.70 ALOGPS logs -2.87 ALOGPS solubility 1.97e-01 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 2.77 ChemAxon iupac 3-phenylprop-2-ynoic acid ChemAxon average_mass 146.1427 ChemAxon mono_mass 146.036779436 ChemAxon smiles OC(=O)C#CC1=CC=CC=C1 ChemAxon formula C9H6O2 ChemAxon inchi InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) ChemAxon inchikey XNERWVPQCYSMLC-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 38.45 ChemAxon polarizability 14.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1880 Specdb::NmrTwoD 1817 Specdb::CMs 11587 Specdb::CMs 38388 Specdb::CMs 147728 Specdb::MsIr 1751 Specdb::MsIr 1752 Specdb::MsMs 2079 Specdb::MsMs 2080 Specdb::MsMs 2081 Specdb::MsMs 291565 Specdb::MsMs 291566 Specdb::MsMs 291567 Specdb::MsMs 331516 Specdb::MsMs 331517 Specdb::MsMs 331518 Specdb::MsMs 2249987 Specdb::MsMs 2250428 Specdb::MsMs 2251976 Specdb::MsMs 2355531 Specdb::MsMs 2355532 Specdb::MsMs 2355533 Specdb::MsMs 2606719 Specdb::MsMs 2606720 Specdb::MsMs 2606721 HMDB02359 #<Reference:0x000055ce31fbe3c0> #<Reference:0x000055ce31fbe208>