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Record Information
Version	2.0
Creation Date	2012-05-31 14:26:57 -0600
Update Date	2015-06-03 17:19:17 -0600
Secondary Accession Numbers	ECMDB20091
Identification
Name:	4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
Description	4-hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one belongs to the class of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xae61babc> Close
Synonyms:	4-hydroxy-5-phenyl-1,3-oxazinan-2-one
Chemical Formula:	C10H11NO3
Weight:	Average: 193.1992 Monoisotopic: 193.073893223
InChI Key:	XZZMJRBYVRSAOS-UHFFFAOYSA-N
InChI:	InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)
CAS number:	Not Available
IUPAC Name:	5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol
Traditional IUPAC Name:	5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol
SMILES:	OC1N=C(O)OCC1C1=CC=CC=C1
Chemical Taxonomy
Description	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.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Not Available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	1,3-oxazinanes Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Alkanolamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	1,3-oxazinane Monocyclic benzene moiety Oxazinane Carbamic acid ester Carbonic acid derivative Alkanolamine Oxacycle Azacycle Organoheterocyclic compound Organic nitrogen compound Hydrocarbon derivative Organooxygen compound Organonitrogen compound Organic oxide Carbonyl group Organopnictogen compound Organic oxygen compound Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	benzenes (CHEBI:80593 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 1.81 g/L ALOGPS logP 0.4 ALOGPS logP 1.84 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 7.92 ChemAxon pKa (Strongest Basic) -1.8 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 62.05 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 50.01 m³·mol⁻¹ ChemAxon Polarizability 19.19 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one + NAD <> 5-Phenyl-1,3-oxazinane-2,4-dione + NADH + Hydrogen ion
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00dl-3900000000-5e80893a8f38061556be View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-00dl-9542000000-a19beedc712ddd931126 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000y-0900000000-2871d3961ae9c47cd1b2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-001i-0900000000-e4e096245a0bfe98e77d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ugi-5900000000-fcd193c908acbd29a137 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0002-0900000000-699a6ff79dbdb21101be View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-006x-2900000000-5c875b74d8517b7514a9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9300000000-360cc92224d8b9fdb337 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID HMDB0060389 Pubchem Compound ID 21350392 Kegg ID C16595 ChemSpider ID 19250427 Wikipedia ID Not Available BioCyc ID Not Available

Enzymes