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

• ChemBase ID: 807532
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: s1c(ncc1C(=O)O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C10H5F2NO2S/c11-6-1-5(2-7(12)3-6)9-13-4-8(16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: QIWIAYRAVLWZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.2260816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47566897
• LogD (pH = 7.4): -0.7092458
• Log P: 2.732235
• Molar Refractivity: 63.8411 cm^3
• Polarizability: 20.295942 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%