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

• ChemBase ID: 272181
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(n(ccn1)C)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1nccn1C)C
• InChI: InChI=1S/C8H12N2O/c1-6(2)7(11)8-9-4-5-10(8)3/h4-6H,1-3H3
• InChIKey: ZIUIMDUAQDVPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089522
• PubChem SID: 164328091
• PubChem CID: 50986528

CALCULATED PROPERTIES

• Acid pKa: 16.511463
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2406253
• LogD (pH = 7.4): 1.2569535
• Log P: 1.2571664
• Molar Refractivity: 42.9909 cm^3
• Polarizability: 16.335094 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%