2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 248627
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(nc(sc1)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)Cc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: OBSHPOPFNXHHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14598997
• PubChem SID: 164304537
• PubChem CID: 61221055

CALCULATED PROPERTIES

• Acid pKa: 3.1906905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4802525
• LogD (pH = 7.4): -0.6731762
• Log P: 2.7755783
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 21.587507 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%