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

• ChemBase ID: 17941
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(c2c(cccc2)F)sc(c(n1)C)C(=O)O
• Canonical SMILES: Fc1ccccc1c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
• InChIKey: ZNAHNFKZFMHFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879070-37-8
• MDL Number: MFCD06857924
• PubChem SID: 160981248
• PubChem CID: 4980371

CALCULATED PROPERTIES

• Acid pKa: 3.0628648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31374967
• LogD (pH = 7.4): -0.7460528
• Log P: 2.7209034
• Molar Refractivity: 68.2162 cm^3
• Polarizability: 22.235481 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false