1-(2-methyl-1H-imidazol-1-yl)propan-2-one

• ChemBase ID: 57325
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(c(ncc1)C)CC(=O)C
• Canonical SMILES: CC(=O)Cn1ccnc1C
• InChI: InChI=1S/C7H10N2O/c1-6(10)5-9-4-3-8-7(9)2/h3-4H,5H2,1-2H3
• InChIKey: UYYVOWAZMOPUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-imidazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(2-methylimidazol-1-yl)propan-2-one
• Synonyms: 1-(2-Methyl-1H-imidazol-1-yl)acetone

Database IDs

• CAS Number: 31964-03-1
• MDL Number: MFCD09971284
• PubChem SID: 162062088
• PubChem CID: 9898845

CALCULATED PROPERTIES

• Acid pKa: 18.07842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.99577075
• LogD (pH = 7.4): -0.21325679
• Log P: 0.00912542
• Molar Refractivity: 37.9859 cm^3
• Polarizability: 14.509611 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false