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

• ChemBase ID: 807488
• Molecular Formular: C10H5BrFNO2S
• Molecular Mass: 302.1196032
• Monoisotopic Mass: 300.92083963
• SMILES: s1c(nc(c1)C(=O)O)c1cc(cc(c1)F)Br
• Canonical SMILES: Fc1cc(Br)cc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H5BrFNO2S/c11-6-1-5(2-7(12)3-6)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: XEWXTRNOYOGVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.31005
• LogD (pH = 7.4): 0.16179913
• Log P: 3.6116967
• Molar Refractivity: 71.0914 cm^3
• Polarizability: 23.487612 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1763742
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%