2-methylidene-1,4-bis(morpholin-4-yl)butane-1,4-dione

• ChemBase ID: 73360
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: N1(CCOCC1)C(=O)C(=C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC(=C)C(=O)N1CCOCC1
• InChI: InChI=1S/C13H20N2O4/c1-11(13(17)15-4-8-19-9-5-15)10-12(16)14-2-6-18-7-3-14/h1-10H2
• InChIKey: AYGNZRTYCXSCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidene-1,4-bis(morpholin-4-yl)butane-1,4-dione
• IUPAC Traditional name: 2-methylidene-1,4-bis(morpholin-4-yl)butane-1,4-dione
• Synonyms: 1,4-Bis(morpholino)itaconamide

Database IDs

• MDL Number: MFCD00833398
• PubChem SID: 162038280
• PubChem CID: 2735525

CALCULATED PROPERTIES

• Acid pKa: 17.902742
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1034484
• LogD (pH = 7.4): -1.1033584
• Log P: -1.1033572
• Molar Refractivity: 69.2951 cm^3
• Polarizability: 26.849669 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant