4-(3,5-difluorophenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807432
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: s1c(nc(c1)c1cc(cc(c1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C10H5F2NO2S/c11-6-1-5(2-7(12)3-6)8-4-16-9(13-8)10(14)15/h1-4H,(H,14,15)
• InChIKey: IOIVSCXZRVITIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorophenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(3,5-difluorophenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(3,5-DIFLUORO-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9500713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47754863
• LogD (pH = 7.4): -0.49460906
• Log P: 2.985646
• Molar Refractivity: 53.1968 cm^3
• Polarizability: 20.904964 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%