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

• ChemBase ID: 18883
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(sc(nc1C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: LPBSLIRPWIFCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-Fluorophenyl)-4-methyl-5-thiazolecarboxylic acid; 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(4-Fluoro-phenyl)-4-methyl-thiazole-5-carboxylic acid; 2-(4-fluorophenyl)-4-methylthiazole-5-carboxylic acid

Database IDs

• CAS Number: 144060-99-1
• MDL Number: MFCD06857923
• PubChem SID: 160982190
• PubChem CID: 4962664

CALCULATED PROPERTIES

• Acid pKa: 3.078672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3253977
• LogD (pH = 7.4): -0.74433637
• Log P: 2.7209034
• Molar Refractivity: 68.2162 cm^3
• Polarizability: 22.225702 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Partition Coefficient: 2.625
• Hydrophobicity(logP): 3.074

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%