N-(5-methyl-1H-imidazol-2-yl)acetamide

• ChemBase ID: 803959
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: CC(=O)Nc1[nH]c(cn1)C
• Canonical SMILES: CC(=O)Nc1ncc([nH]1)C
• InChI: InChI=1S/C6H9N3O/c1-4-3-7-6(8-4)9-5(2)10/h3H,1-2H3,(H2,7,8,9,10)
• InChIKey: AIEWKBISOOGENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1H-imidazol-2-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-3H-imidazol-2-yl)acetamide
• Synonyms: N-(5-METHYL-1H-IMIDAZOL-2-YL)ACETAMIDE

Database IDs

• CAS Number: 160041-61-2

CALCULATED PROPERTIES

• Acid pKa: 10.245698
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.0423559
• LogD (pH = 7.4): -0.02457275
• Log P: -0.023702512
• Molar Refractivity: 38.4988 cm^3
• Polarizability: 13.825626 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%