2-hydroxy-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 238598
• Molecular Formular: C10H8F3NO5
• Molecular Mass: 279.1694296
• Monoisotopic Mass: 279.03545702
• SMILES: c1(C(=O)O)c(ccc(NC(=O)OCC(F)(F)F)c1)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)O)OCC(F)(F)F
• InChI: InChI=1S/C10H8F3NO5/c11-10(12,13)4-19-9(18)14-5-1-2-7(15)6(3-5)8(16)17/h1-3,15H,4H2,(H,14,18)(H,16,17)
• InChIKey: JMJQRQZWBLTWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoic acid
• Synonyms: 2-hydroxy-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD13217735
• PubChem SID: 164294508
• PubChem CID: 61170786

CALCULATED PROPERTIES

• Acid pKa: 2.607412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.013616504
• LogD (pH = 7.4): -0.7170424
• Log P: 2.7893612
• Molar Refractivity: 57.2318 cm^3
• Polarizability: 20.511961 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%