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

• ChemBase ID: 117421
• Molecular Formular: C12H9F3N2O2S
• Molecular Mass: 302.2722696
• Monoisotopic Mass: 302.0336832
• SMILES: c1(nc(CC(=O)O)cs1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-2-1-3-8(4-7)16-11-17-9(6-20-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
• InChIKey: MVAGZWOEZCMLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07566992
• PubChem SID: 162089730
• PubChem CID: 9154794

CALCULATED PROPERTIES

• Acid pKa: 4.1208606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1039135
• LogD (pH = 7.4): 0.47580314
• Log P: 3.3050804
• Molar Refractivity: 66.1352 cm^3
• Polarizability: 24.39215 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.91876

Product Information

• Purity: 95+%