1.0 2016-09-30 22:51:44 UTC 2020-04-22 15:09:55 UTC BMDB0002149 BMDB02149 3 Hydroxycoumarin 3-Hydroxy-2-benzopyrone 3-Hydroxy-2H-1-benzopyran-2-one 3-Hydroxy-coumarin 3-Hydroxycoumarin O-Hydroxyphenylpyruvic acid lactone C9H6O3 162.1421 162.031694058 3-hydroxy-2H-chromen-2-one 3 hydroxycoumarin 939-19-5 OC1=CC2=CC=CC=C2OC1=O InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H MJKVTPMWOKAVMS-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Hydroxycoumarins 1-benzopyrans Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives 1-benzopyran Aromatic heteropolycyclic compound Benzenoid Benzopyran Heteroaromatic compound Hydrocarbon derivative Hydroxycoumarin Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Aromatic heteropolycyclic compounds Solid logp 1.09 ALOGPS logs -1.86 ALOGPS logp 1.54 ChemAxon pka_strongest_acidic 9.8 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-hydroxy-2H-chromen-2-one ChemAxon average_mass 162.1421 ChemAxon mono_mass 162.031694058 ChemAxon smiles OC1=CC2=CC=CC=C2OC1=O ChemAxon formula C9H6O3 ChemAxon inchi InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H ChemAxon inchikey MJKVTPMWOKAVMS-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 43.52 ChemAxon polarizability 15.32 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1648 Specdb::MsIr 1649 Specdb::MsIr 1650 Specdb::NmrOneD 149000 Specdb::NmrOneD 149001 Specdb::NmrOneD 149002 Specdb::NmrOneD 149003 Specdb::NmrOneD 149004 Specdb::NmrOneD 149005 Specdb::NmrOneD 149006 Specdb::NmrOneD 149007 Specdb::NmrOneD 149008 Specdb::NmrOneD 149009 Specdb::NmrOneD 149010 Specdb::NmrOneD 149011 Specdb::NmrOneD 149012 Specdb::NmrOneD 149013 Specdb::NmrOneD 149014 Specdb::NmrOneD 149015 Specdb::NmrOneD 149016 Specdb::NmrOneD 149017 Specdb::NmrOneD 149018 Specdb::NmrOneD 149019 Specdb::MsMs 10448 Specdb::MsMs 10449 Specdb::MsMs 10450 Specdb::MsMs 17120 Specdb::MsMs 17121 Specdb::MsMs 17122 Specdb::MsMs 2461648 Specdb::MsMs 2461649 Specdb::MsMs 2461650 Specdb::MsMs 2477834 Specdb::MsMs 2477835 Specdb::MsMs 2477836 Specdb::CMs 25666 Specdb::CMs 38289 Specdb::CMs 132944 Specdb::CMs 140678 FDB022869 13061 13650 C00019143 349245 6512 Sun, Yi-feng; Song, Hua-can; Xu, Xiao-hang; Huang, Meng-wei; Xu, Zun-le. Synthesis of 3-aminocoumarin and its derivatives. Zhongshan Daxue Xuebao, Ziran Kexueban (2002), 41(6), 42-45.