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

• ChemBase ID: 241615
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: n1c(scc1CC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccc(c1)F
• InChI: InChI=1S/C11H8FNO2S/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: UCYWUSDJNCOTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366742
• PubChem SID: 164297525
• PubChem CID: 2577541

CALCULATED PROPERTIES

• Acid pKa: 4.253851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5463847
• LogD (pH = 7.4): -0.17927672
• Log P: 2.8231094
• Molar Refractivity: 67.52 cm^3
• Polarizability: 22.306488 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%