1,3-oxazinane-2,6-dione

• ChemBase ID: 811020
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: O1C(=O)NCCC1=O
• Canonical SMILES: O=C1CCNC(=O)O1
• InChI: InChI=1S/C4H5NO3/c6-3-1-2-5-4(7)8-3/h1-2H2,(H,5,7)
• InChIKey: SRGYIOWEOTVTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazinane-2,6-dione
• IUPAC Traditional name: 1,3-oxazinane-2,6-dione
• Synonyms: [1,3]OXAZINANE-2,6-DIONE

Database IDs

• CAS Number: 5638-70-0

CALCULATED PROPERTIES

• Acid pKa: 12.250642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4840472
• LogD (pH = 7.4): -0.48405257
• Log P: -0.4840471
• Molar Refractivity: 23.7957 cm^3
• Polarizability: 9.529729 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%