1.0 2010-04-08 22:10:55 UTC 2015-07-20 23:02:42 UTC FDB013817 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one Minor product from the Maillard reaction of xylose and glycine C9H13NO4 199.2038 199.084457909 2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one 2-acetyl-6-hydroxy-7-(hydroxymethyl)-1,5,6,7-tetrahydroazepin-4-one CC(=O)C1=CC(=O)CC(O)C(CO)N1 InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3 OISIGIMXBVOALX-UHFFFAOYSA-N belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Azepines Organic compounds Organoheterocyclic compounds Azepines Aliphatic heteromonocyclic compounds 1,2-aminoalcohols Alpha-amino ketones Azacyclic compounds Cyclic ketones Dialkylamines Enamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols Secondary alcohols Vinylogous amides 1,2-aminoalcohol Alcohol Aliphatic heteromonocyclic compound Alpha-aminoketone Amine Azacycle Azepine Carbonyl group Cyclic ketone Enamine Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Vinylogous amide logp -0.89 ALOGPS logs -0.55 ALOGPS solubility 5.58e+01 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 14.19 ChemAxon pka_strongest_basic -2 ChemAxon iupac 2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one ChemAxon average_mass 199.2038 ChemAxon mono_mass 199.084457909 ChemAxon smiles CC(=O)C1=CC(=O)CC(O)C(CO)N1 ChemAxon formula C9H13NO4 ChemAxon inchi InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3 ChemAxon inchikey OISIGIMXBVOALX-UHFFFAOYSA-N ChemAxon polar_surface_area 86.63 ChemAxon refractivity 50.17 ChemAxon polarizability 19.63 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14030 Specdb::CMs 44234 Specdb::CMs 146147 Specdb::NmrOneD 130358 Specdb::NmrOneD 130359 Specdb::NmrOneD 130360 Specdb::NmrOneD 130361 Specdb::NmrOneD 130362 Specdb::NmrOneD 130363 Specdb::NmrOneD 130364 Specdb::NmrOneD 130365 Specdb::NmrOneD 130366 Specdb::NmrOneD 130367 Specdb::NmrOneD 130368 Specdb::NmrOneD 130369 Specdb::NmrOneD 130370 Specdb::NmrOneD 130371 Specdb::NmrOneD 130372 Specdb::NmrOneD 130373 Specdb::NmrOneD 130374 Specdb::NmrOneD 130375 Specdb::NmrOneD 130376 Specdb::NmrOneD 130377 Specdb::MsMs 89295 Specdb::MsMs 89296 Specdb::MsMs 89297 Specdb::MsMs 152196 Specdb::MsMs 152197 Specdb::MsMs 152198 Specdb::MsMs 2804670 Specdb::MsMs 2804671 Specdb::MsMs 2804672 Specdb::MsMs 2874248 Specdb::MsMs 2874249 Specdb::MsMs 2874250 HMDB35177 #<Reference:0x0000561272e6fb88>