2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 268065
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: c1(nc(cs1)C(=O)O)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1scc(n1)C(=O)O)F
• InChI: InChI=1S/C10H5F2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: OTYUISIBOBUOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376377
• PubChem SID: 164323975
• PubChem CID: 24278454

CALCULATED PROPERTIES

• Acid pKa: 3.1711926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68086463
• LogD (pH = 7.4): -0.4648117
• Log P: 2.985646
• Molar Refractivity: 63.685 cm^3
• Polarizability: 20.303726 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%