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

• ChemBase ID: 41836
• Molecular Formular: C12H12ClF3N4OS
• Molecular Mass: 352.7630896
• Monoisotopic Mass: 352.03724436
• SMILES: c1(n(c(cn1)CO)CCNc1ncc(cc1Cl)C(F)(F)F)S
• Canonical SMILES: OCc1cnc(n1CCNc1ncc(cc1Cl)C(F)(F)F)S
• InChI: InChI=1S/C12H12ClF3N4OS/c13-9-3-7(12(14,15)16)4-18-10(9)17-1-2-20-8(6-21)5-19-11(20)22/h3-5,21H,1-2,6H2,(H,17,18)(H,19,22)
• InChIKey: DGCPHTJMAFMYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-sulfanyl-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-sulfanylimidazol-4-yl]methanol
• Synonyms: [1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)-2-sulfanyl-1H-imidazol-5-yl]methanol; [1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2-sulfanyl-1H-imidazol-5-yl]methanol; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethyl-5-(hydroxymethyl)-1H-imidazole-2-thiol 97%

Database IDs

• MDL Number: MFCD00215163
• PubChem SID: 162046599
• PubChem CID: 2773868

CALCULATED PROPERTIES

• Acid pKa: 7.2967324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0365705
• LogD (pH = 7.4): 1.8037868
• Log P: 2.1417377
• Molar Refractivity: 81.3039 cm^3
• Polarizability: 29.334246 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

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

Product Information

• Purity: >95%