2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 17942
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(c2nc(cs2)CC(=O)O)c(cccc1)F
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccccc1F
• InChI: InChI=1S/C11H8FNO2S/c12-9-4-2-1-3-8(9)11-13-7(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: PWDGGEJDPBDIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2-Fluoro-phenyl)-thiazol-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD06857876
• PubChem SID: 160981249
• PubChem CID: 4980302

CALCULATED PROPERTIES

• Acid pKa: 4.2782435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5741262
• LogD (pH = 7.4): -0.15853614
• Log P: 2.8231094
• Molar Refractivity: 67.52 cm^3
• Polarizability: 22.313082 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false