3-oxo-N-[2-(3-oxobutanamido)ethyl]butanamide

• ChemBase ID: 111948
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: CC(=O)CC(=O)NCCNC(=O)CC(=O)C
• Canonical SMILES: O=C(CC(=O)C)NCCNC(=O)CC(=O)C
• InChI: InChI=1S/C10H16N2O4/c1-7(13)5-9(15)11-3-4-12-10(16)6-8(2)14/h3-6H2,1-2H3,(H,11,15)(H,12,16)
• InChIKey: KLZDEEDOBAPARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[2-(3-oxobutanamido)ethyl]butanamide
• IUPAC Traditional name: 3-oxo-N-[2-(3-oxobutanamido)ethyl]butanamide
• Synonyms: N,N'-ETHYLENE BISACETOACETAMIDE; Ethylenediamine-N,N′-bis(acetoacetamide); N,N,N',N'-四乙酰基乙二胺

Database IDs

• CAS Number: 1471-94-9
• EC Number: 216-011-0
• MDL Number: MFCD00026262
• PubChem SID: 162096884; 24894468
• PubChem CID: 73858

CALCULATED PROPERTIES

• Acid pKa: 10.567696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3410453
• LogD (pH = 7.4): -1.3413365
• Log P: -1.3410416
• Molar Refractivity: 56.5466 cm^3
• Polarizability: 21.83103 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 05221923

MP Biomedicals Rare Chemical collection