Metabolite 5-Phenyl-1,3-oxazinane-2,4-dione
- Name
- 5-Phenyl-1,3-oxazinane-2,4-dione
- Description
- Not Available
- Structure
Structure for 5-Phenyl-1,3-oxazinane-2,4-dione
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 191.1834
Monoisotopic: 191.058243159 - Chemical Formula
- C10H9NO3
- InChI Key
- YPIQXPKZXKWWSZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)
- IUPAC Name
- 4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one
- SMILES
- OC1=NC(=O)OCC1C1=CC=CC=C1
- Reactions
- Felbamate 2-Phenyl-1,3-propanediol monocarbamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.4454541 predictedDarkChem Lite v0.1.0 [M-H]- 133.53877 predictedDeepCCS 1.0 (2019) [M+H]+ 145.1985541 predictedDarkChem Lite v0.1.0 [M+H]+ 136.14893 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.4197541 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.32483 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060400
- KEGG Compound
- C16596
- ChemSpider
- 19250428
- ChEBI
- 80594
- Predicted Properties
Property Value Source Water Solubility 0.54 mg/mL ALOGPS logP 1.19 ALOGPS logP 1.56 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 5.9 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.89 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 48.79 m3·mol-1 Chemaxon Polarizability 18.33 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon