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

• ChemBase ID: 117326
• Molecular Formular: C12H9F3N2O3S
• Molecular Mass: 318.2716696
• Monoisotopic Mass: 318.02859782
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3S/c13-12(14,15)20-9-3-1-7(2-4-9)16-11-17-8(6-21-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
• InChIKey: PYKOQDAEGOONQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD11986878
• PubChem SID: 162102651
• PubChem CID: 33679335

CALCULATED PROPERTIES

• Acid pKa: 4.158931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6913524
• LogD (pH = 7.4): 1.0493233
• Log P: 3.8578417
• Molar Refractivity: 63.2318 cm^3
• Polarizability: 25.18267 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.34576

Product Information

• Purity: 95+%