2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 292622
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: OC(=O)c1csc(n1)c1c(F)cc(F)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H5F2NO2S/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: OBLNKILQDNAOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,4-Difluorophenyl)thiazole-4-carboxylic acid

Database IDs

• CAS Number: 262589-15-1
• PubChem SID: 180678153
• PubChem CID: 18351478

CALCULATED PROPERTIES

• Acid pKa: 3.173827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68260336
• LogD (pH = 7.4): -0.46450162
• Log P: 2.985646
• Molar Refractivity: 63.685 cm^3
• Polarizability: 20.294441 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%