2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 268850
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(sc(nc1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cc1ncc(s1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c12-8-3-1-7(2-4-8)5-10-13-6-9(16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: CRJSAVSSWSJYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11208428
• PubChem SID: 164324760
• PubChem CID: 43156419

CALCULATED PROPERTIES

• Acid pKa: 3.2495766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.275029
• LogD (pH = 7.4): -0.9174476
• Log P: 2.5221674
• Molar Refractivity: 57.6857 cm^3
• Polarizability: 21.590704 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%