4-(2-oxopropyl)morpholine-3,5-dione

• ChemBase ID: 274384
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: N1(C(=O)COCC1=O)CC(=O)C
• Canonical SMILES: CC(=O)CN1C(=O)COCC1=O
• InChI: InChI=1S/C7H9NO4/c1-5(9)2-8-6(10)3-12-4-7(8)11/h2-4H2,1H3
• InChIKey: MYPAPSTUDJZPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopropyl)morpholine-3,5-dione
• IUPAC Traditional name: 4-(2-oxopropyl)morpholine-3,5-dione
• Synonyms: 4-(2-oxopropyl)morpholine-3,5-dione

Database IDs

• MDL Number: MFCD16164344
• PubChem SID: 164330294
• PubChem CID: 54593143

CALCULATED PROPERTIES

• Acid pKa: 16.953182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4831877
• LogD (pH = 7.4): -1.4831877
• Log P: -1.4831877
• Molar Refractivity: 38.4585 cm^3
• Polarizability: 15.119162 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%