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

• ChemBase ID: 41328
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(n(c(cn1)CO)C)SCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: OCc1cnc(n1C)SCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O2S/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: LEOJWIQSSCPWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-{[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl}ethanone
• Synonyms: 1-(4-Chlorophenyl)-2-{[5-(hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}-1-ethanone

Database IDs

• MDL Number: MFCD00215154
• PubChem SID: 162046091
• PubChem CID: 2763899

CALCULATED PROPERTIES

• Acid pKa: 14.216329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0073357
• LogD (pH = 7.4): 2.0676658
• Log P: 2.0685034
• Molar Refractivity: 77.6892 cm^3
• Polarizability: 29.65831 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 118 °C; 115-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%