2-[4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 30797
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(c(ncs1)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1scnc1c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO2S/c12-8-3-1-7(2-4-8)11-9(5-10(14)15)16-6-13-11/h1-4,6H,5H2,(H,14,15)
• InChIKey: XRJNUEKWBXWZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(4-Fluoro-phenyl)-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD11506509
• PubChem SID: 160994104
• PubChem CID: 28948467

CALCULATED PROPERTIES

• Acid pKa: 4.238849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2937074
• LogD (pH = 7.4): -0.4302772
• Log P: 2.578004
• Molar Refractivity: 57.3387 cm^3
• Polarizability: 22.940067 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