1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}ethan-1-one

• ChemBase ID: 41332
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: c1(n(c(cn1)CO)C)SCC(=O)c1ccc(cc1)F
• Canonical SMILES: OCc1cnc(n1C)SCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2O2S/c1-16-11(7-17)6-15-13(16)19-8-12(18)9-2-4-10(14)5-3-9/h2-6,17H,7-8H2,1H3
• InChIKey: VSICQGZXNDJKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-{[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl}ethanone
• Synonyms: 4'-Fluoro-2-[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-ylthio]acetophenone; 1-(4-Fluorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}-1-ethanone

Database IDs

• MDL Number: MFCD00215160
• PubChem SID: 162046095
• PubChem CID: 2774706

CALCULATED PROPERTIES

• Acid pKa: 14.249192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5459929
• LogD (pH = 7.4): 1.606323
• Log P: 1.6071608
• Molar Refractivity: 73.1008 cm^3
• Polarizability: 27.46637 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%