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

• ChemBase ID: 276505
• Molecular Formular: C11H8FNO2S
• Molecular Mass: 237.2501232
• Monoisotopic Mass: 237.02597772
• SMILES: c1(nc(sc1)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1Cc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: XKYJCBCYEQTENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14539668
• PubChem SID: 164332415
• PubChem CID: 54594217

CALCULATED PROPERTIES

• Acid pKa: 3.189485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48009506
• LogD (pH = 7.4): -0.67320555
• Log P: 2.7755783
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 21.588984 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%