1-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 259789
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n(ccn1)C)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1nccn1C
• InChI: InChI=1S/C13H14N2O2/c1-10(16)11-3-5-12(6-4-11)17-9-13-14-7-8-15(13)2/h3-8H,9H2,1-2H3
• InChIKey: WHBBMCFOFMDJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-methylimidazol-2-yl)methoxy]phenyl}ethanone
• Synonyms: 1-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD11182282
• PubChem SID: 164315699
• PubChem CID: 39201893

CALCULATED PROPERTIES

• Acid pKa: 16.267704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88077325
• LogD (pH = 7.4): 1.2667828
• Log P: 1.2760677
• Molar Refractivity: 64.7151 cm^3
• Polarizability: 24.745903 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%