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

• ChemBase ID: 40585
• Molecular Formular: C12H10F3NOS
• Molecular Mass: 273.2741096
• Monoisotopic Mass: 273.04351961
• SMILES: n1c(sc(c1C)CO)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NOS/c1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-5,17H,6H2,1H3
• InChIKey: SEHCYQHVWYXBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• IUPAC Traditional name: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol
• Synonyms: {4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanol; 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolemethanol; [4-Methyl-2-(4-trifluoromethylphenyl)thiazol-5-yl]methanol; [4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methano; 5-(Hydroxymethyl)-4-methyl-2-(4-trifluoromethylphenyl)thiazole

Database IDs

• CAS Number: 317318-96-0
• MDL Number: MFCD03791170
• PubChem SID: 162045348
• PubChem CID: 2783005

CALCULATED PROPERTIES

• Acid pKa: 14.202546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0309815
• LogD (pH = 7.4): 3.0311153
• Log P: 3.0311172
• Molar Refractivity: 73.5332 cm^3
• Polarizability: 23.731058 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 123 °C; 120-123°C

Safety Information

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

Product Information

• Purity: >95%; 95%

DETAILS

Toronto Research Chemicals - H947795

Intermediate in the production of GW 501516 and its derivatives

REFERENCES

• Sznaidman, M., et al.: Bioorg. Med. Chem. Lett., 13, 1517 (2003)
• Sierra, M., et al.: J. Med. Chem., 50, 685 (2003)