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

• ChemBase ID: 43175
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: c1cc(cc(c1)c1sc(c(n1)CC(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1nc(sc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-7-10(6-11(18)19)17-12(20-7)8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
• InChIKey: HSUPZZFFKVGVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {5-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid; 2-{5-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD08443969
• PubChem SID: 162047938
• PubChem CID: 18526082

CALCULATED PROPERTIES

• Acid pKa: 4.5842257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2268147
• LogD (pH = 7.4): 1.45373
• Log P: 4.204117
• Molar Refractivity: 78.3336 cm^3
• Polarizability: 25.552504 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

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

Product Information

• Purity: >95%