1,3-bis(morpholin-4-yl)propane-1,3-dione

• ChemBase ID: 230726
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: C(=O)(CC(=O)N1CCOCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C11H18N2O4/c14-10(12-1-5-16-6-2-12)9-11(15)13-3-7-17-8-4-13/h1-9H2
• InChIKey: DPNZFWSVHKTMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(morpholin-4-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(morpholin-4-yl)propane-1,3-dione
• Synonyms: 1,3-Di-morpholin-4-yl-propane-1,3-dione

Database IDs

• CAS Number: 10256-01-6
• MDL Number: MFCD00023355
• PubChem SID: 164286636
• PubChem CID: 261539

CALCULATED PROPERTIES

• Acid pKa: 12.575813
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4872992
• LogD (pH = 7.4): -1.4873021
• Log P: -1.4872991
• Molar Refractivity: 60.368 cm^3
• Polarizability: 23.448961 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%