N-(2-acetamidoethyl)acetamide

• ChemBase ID: 86962
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: O=C(NCCNC(=O)C)C
• Canonical SMILES: CC(=O)NCCNC(=O)C
• InChI: InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)
• InChIKey: WNYIBZHOMJZDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidoethyl)acetamide
• IUPAC Traditional name: N-(2-acetamidoethyl)acetamide
• Synonyms: N1-[2-(acetylamino)ethyl]acetamide; ETHYLENE BISACETAMIDE; N,N'-Diacetylethylenediamine; N,N'-二乙酰基乙二胺

Database IDs

• CAS Number: 871-78-3
• EC Number: 212-811-9
• MDL Number: MFCD00014966
• Beilstein Number: 1762229
• PubChem SID: 162074078
• PubChem CID: 70097

CALCULATED PROPERTIES

• Acid pKa: 15.5764265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7847495
• LogD (pH = 7.4): -1.7847495
• Log P: -1.7847495
• Molar Refractivity: 36.7562 cm^3
• Polarizability: 14.254132 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%