1-(1-methyl-1H-imidazol-5-yl)propan-1-one

• ChemBase ID: 247432
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(n(cnc1)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1cncn1C
• InChI: InChI=1S/C7H10N2O/c1-3-7(10)6-4-8-5-9(6)2/h4-5H,3H2,1-2H3
• InChIKey: QZUSGFQVNBUUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(3-methylimidazol-4-yl)propan-1-one
• Synonyms: 1-(1-methyl-1H-imidazol-5-yl)propan-1-one

Database IDs

• MDL Number: MFCD18811107
• PubChem SID: 164303342
• PubChem CID: 15128991

CALCULATED PROPERTIES

• Acid pKa: 16.551313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13408457
• LogD (pH = 7.4): 0.25463524
• Log P: 0.25663635
• Molar Refractivity: 38.8167 cm^3
• Polarizability: 14.49427 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%