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

• ChemBase ID: 807428
• Molecular Formular: C10H6FNO2S
• Molecular Mass: 223.2235432
• Monoisotopic Mass: 223.01032766
• SMILES: s1c(nc(c1)c1cc(ccc1)F)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C10H6FNO2S/c11-7-3-1-2-6(4-7)8-5-15-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: BPKUFKUYYAWBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886367-31-3

CALCULATED PROPERTIES

• Acid pKa: 2.9502108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33496785
• LogD (pH = 7.4): -0.6372966
• Log P: 2.842944
• Molar Refractivity: 52.9804 cm^3
• Polarizability: 21.11853 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%