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

• ChemBase ID: 807433
• Molecular Formular: C10H5BrFNO2S
• Molecular Mass: 302.1196032
• Monoisotopic Mass: 300.92083963
• SMILES: s1c(nc(c1)c1cc(cc(c1)F)Br)C(=O)O
• Canonical SMILES: Fc1cc(Br)cc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C10H5BrFNO2S/c11-6-1-5(2-7(12)3-6)8-4-16-9(13-8)10(14)15/h1-4H,(H,14,15)
• InChIKey: WKAGTQSLCJHKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-5-fluorophenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-bromo-5-fluorophenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(3-BROMO-5-FLUORO-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.950156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1036729
• LogD (pH = 7.4): 0.13145038
• Log P: 3.6116967
• Molar Refractivity: 60.6032 cm^3
• Polarizability: 24.086275 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%