4-(3-fluoro-5-methylphenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807431
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: s1c(nc(c1)c1cc(cc(c1)C)F)C(=O)O
• Canonical SMILES: Cc1cc(F)cc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c1-6-2-7(4-8(12)3-6)9-5-16-10(13-9)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: FTWDHPAPHVICRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-5-methylphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-fluoro-5-methylphenyl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(3-FLUORO-5-METHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9501998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8483796
• LogD (pH = 7.4): -0.12387635
• Log P: 3.3563654
• Molar Refractivity: 58.0216 cm^3
• Polarizability: 22.873148 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%