morpholine-3,5-dione

• ChemBase ID: 138541
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: C1C(=O)NC(=O)CO1
• Canonical SMILES: O=C1COCC(=O)N1
• InChI: InChI=1S/C4H5NO3/c6-3-1-8-2-4(7)5-3/h1-2H2,(H,5,6,7)
• InChIKey: MXAJVDHGJCYEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-3,5-dione
• IUPAC Traditional name: 3,5-morpholinedione
• Synonyms: 3,5-morpholinedione; Morpholine-3,5-dione; morpholine-3,5-dione; 吗啉-3,5-二酮

Database IDs

• CAS Number: 4430-05-1
• MDL Number: MFCD01863549
• PubChem SID: 162232796
• PubChem CID: 364836

CALCULATED PROPERTIES

• Acid pKa: 11.246591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5144733
• LogD (pH = 7.4): -1.5145336
• Log P: -1.5144725
• Molar Refractivity: 23.9261 cm^3
• Polarizability: 9.529729 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 142-145 °C(lit.)
• Hydrophobicity(logP): -1.116

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H5NO3