1-(morpholin-4-yl)propane-1,2-dione

• ChemBase ID: 802348
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C(=O)C)N1CCOCC1
• Canonical SMILES: O=C(C(=O)C)N1CCOCC1
• InChI: InChI=1S/C7H11NO3/c1-6(9)7(10)8-2-4-11-5-3-8/h2-5H2,1H3
• InChIKey: VRXYJDXNVDLLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)propane-1,2-dione
• IUPAC Traditional name: 1-(morpholin-4-yl)propane-1,2-dione
• Synonyms: 1-(MORPHOLIN-4-YL)PROPANE-1,2-DIONE

Database IDs

• CAS Number: 38382-92-2

CALCULATED PROPERTIES

• Acid pKa: 18.758677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.512217
• LogD (pH = 7.4): -0.512217
• Log P: -0.512217
• Molar Refractivity: 38.6798 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%