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

• ChemBase ID: 275284
• Molecular Formular: C8H7F3N2O4S
• Molecular Mass: 284.2123896
• Monoisotopic Mass: 284.00786237
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)OCC(F)(F)F
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O4S/c9-8(10,11)3-17-7(16)13-6-12-4(2-18-6)1-5(14)15/h2H,1,3H2,(H,14,15)(H,12,13,16)
• InChIKey: KXQDUYXDGIFKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13217733
• PubChem SID: 164331194
• PubChem CID: 53533261

CALCULATED PROPERTIES

• Acid pKa: 3.513403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16461693
• LogD (pH = 7.4): -1.2220393
• Log P: 2.151985
• Molar Refractivity: 53.612 cm^3
• Polarizability: 19.787548 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%