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

• ChemBase ID: 41323
• Molecular Formular: C12H13FN2OS
• Molecular Mass: 252.3078232
• Monoisotopic Mass: 252.07326227
• SMILES: c1(n(c(cn1)CO)C)SCc1ccc(F)cc1
• Canonical SMILES: OCc1cnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2OS/c1-15-11(7-16)6-14-12(15)17-8-9-2-4-10(13)5-3-9/h2-6,16H,7-8H2,1H3
• InChIKey: CBFLNDHQJUDXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-{[(4-fluorophenyl)methyl]sulfanyl}-3-methylimidazol-4-yl)methanol
• Synonyms: 2-(4-Fluorobenzythio)-5-(hydroxymethyl)-1-methyl-1H-imidazole 97%; {2-[(4-Fluorobenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol

Database IDs

• MDL Number: MFCD00215148
• PubChem SID: 162046086
• PubChem CID: 2774447

CALCULATED PROPERTIES

• Acid pKa: 14.424331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2425168
• LogD (pH = 7.4): 2.3060808
• Log P: 2.3069675
• Molar Refractivity: 67.7133 cm^3
• Polarizability: 25.53586 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

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

Product Information

• Purity: >95%