(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 41326
• Molecular Formular: C11H9ClF3N3OS
• Molecular Mass: 323.7218696
• Monoisotopic Mass: 323.01069526
• SMILES: c1(Sc2ncc(cc2Cl)C(F)(F)F)n(c(cn1)CO)C
• Canonical SMILES: OCc1cnc(n1C)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3OS/c1-18-7(5-19)4-17-10(18)20-9-8(12)2-6(3-16-9)11(13,14)15/h2-4,19H,5H2,1H3
• InChIKey: BKVKZXMHDHZGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-methylimidazol-4-yl)methanol
• Synonyms: 2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}-5-(hydroxymethyl)-1-methyl-1H-imidazole; (2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol; (2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

Database IDs

• MDL Number: MFCD00215151
• PubChem SID: 162046089
• PubChem CID: 2773909

CALCULATED PROPERTIES

• Acid pKa: 14.388474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9405713
• LogD (pH = 7.4): 2.9624927
• Log P: 2.962781
• Molar Refractivity: 71.6954 cm^3
• Polarizability: 26.368057 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

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

Product Information

• Purity: >95%