5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 40637
• Molecular Formular: C12H9ClF3NS
• Molecular Mass: 291.7197696
• Monoisotopic Mass: 291.00963263
• SMILES: n1c(sc(c1C)CCl)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: ClCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
• InChIKey: JQVJAQPUFIIRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 4-[5-(Chloromethyl)-4-methyl-1,3-thiazol-2-yl]benzotrifluoride; 5-(Chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 5-(Chloromethyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole; 5-(Chloromethyl)-4-methyl-2-(4-trifluoromethylphenyl)-1,3-thiazole; 5-Chloromethyl-4-methyl-2-(4-trifluoromethylphenyl)thiazole; 5-(Chloromethyl)-4-methyl-2-[4-(trifluoromethyl)-phenyl]-1,3-thiazole

Database IDs

• CAS Number: 317318-97-1
• MDL Number: MFCD03791173
• PubChem SID: 162045400
• PubChem CID: 2783006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3855324
• LogD (pH = 7.4): 4.385707
• Log P: 4.385709
• Molar Refractivity: 76.5842 cm^3
• Polarizability: 24.956747 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Toronto Research Chemicals - C379930

Intermediate in the production of GW 501516 and its derivatives

REFERENCES

• Pereira, R., et al.: Bioorg. Med. Chem. Lett., 16, 49 (2006)
• Filzen, G., et al.: Bioorg. Med. Chem. Lett., 17, 3630 (2006)