3,4-diacetyl-3,4-diaminohexane-2,5-dione

• ChemBase ID: 129766
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: O=C(C)C(N)(C(=O)C)C(N)(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(C(=O)C)(C(=O)C)N)(C(=O)C)N
• InChI: InChI=1S/C10H16N2O4/c1-5(13)9(11,6(2)14)10(12,7(3)15)8(4)16/h11-12H2,1-4H3
• InChIKey: FRPJTGXMTIIFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diacetyl-3,4-diaminohexane-2,5-dione
• IUPAC Traditional name: tetraacetylethylenediamine
• Synonyms: TAED; N,N'-ethylenebis(diacetamide); Tetraacetylethylenediamine

Database IDs

• CAS Number: 10543-57-4
• PubChem SID: 162224055
• PubChem CID: 17852230
• Chemspider ID: 10629141
• Wikipedia Title: Tetraacetylethylenediamine

CALCULATED PROPERTIES

• Acid pKa: 16.604284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0717045
• LogD (pH = 7.4): -1.0082932
• Log P: -1.0074221
• Molar Refractivity: 56.1318 cm^3
• Polarizability: 22.56468 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.2 g/L @ 20oC in water
• Apperance: colourless solid
• Melting Point: 149-154°C
• Density: 0.9