N-(4,5-dimethyl-1H-imidazol-2-yl)acetamide

• ChemBase ID: 54630
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(nc(c([nH]1)C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1[nH]c(c(n1)C)C
• InChI: InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-4)10-6(3)11/h1-3H3,(H2,8,9,10,11)
• InChIKey: GEUWWFIMNCOZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dimethyl-1H-imidazol-2-yl)acetamide
• IUPAC Traditional name: N-(4,5-dimethyl-1H-imidazol-2-yl)acetamide
• Synonyms: N-(4,5-Dimethyl-1H-imidazol-2-yl)acetamide

Database IDs

• CAS Number: 40639-97-2
• MDL Number: MFCD09909729
• PubChem SID: 162059393
• PubChem CID: 10012109

CALCULATED PROPERTIES

• Acid pKa: 10.25104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.094615325
• LogD (pH = 7.4): 0.10689105
• Log P: 0.107667655
• Molar Refractivity: 43.0903 cm^3
• Polarizability: 15.582293 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262 °C; 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%