2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 30171
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ccc(F)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O2S/c12-7-1-3-8(4-2-7)13-11-14-9(6-17-11)5-10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
• InChIKey: DKMOQDZYPOFTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: [2-(4-Fluoro-phenylamino)-thiazol-4-yl]-acetic acid; {2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD02637200
• PubChem SID: 160993478
• PubChem CID: 1133217

CALCULATED PROPERTIES

• Acid pKa: 4.110088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3367258
• LogD (pH = 7.4): -0.277114
• Log P: 2.5536356
• Molar Refractivity: 60.3779 cm^3
• Polarizability: 22.829988 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%