[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol

• ChemBase ID: 796004
• Molecular Formular: C12H10F3NO2S
• Molecular Mass: 289.2735096
• Monoisotopic Mass: 289.03843423
• SMILES: s1c(nc(c1CO)CO)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1CO)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NO2S/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(5-17)10(6-18)19-11/h1-4,17-18H,5-6H2
• InChIKey: IUZSDFXHPXEGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol
• Synonyms: (2-(4-(trifluoromethyl)phenyl)thiazole-4,5-diyl)dimethanol

Database IDs

• CAS Number: 444615-64-9

CALCULATED PROPERTIES

• Acid pKa: 13.517449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2138488
• LogD (pH = 7.4): 2.2138686
• Log P: 2.213869
• Molar Refractivity: 75.2354 cm^3
• Polarizability: 24.511057 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%