5-hydroxy-2-(2-phenoxyacetamido)benzoic acid

• ChemBase ID: 272893
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(c(NC(=O)COc2ccccc2)ccc(c1)O)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)O)COc1ccccc1
• InChI: InChI=1S/C15H13NO5/c17-10-6-7-13(12(8-10)15(19)20)16-14(18)9-21-11-4-2-1-3-5-11/h1-8,17H,9H2,(H,16,18)(H,19,20)
• InChIKey: ZSKSRORSSOVODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(2-phenoxyacetamido)benzoic acid
• IUPAC Traditional name: 5-hydroxy-2-(2-phenoxyacetamido)benzoic acid
• Synonyms: 5-hydroxy-2-(2-phenoxyacetamido)benzoic acid

Database IDs

• MDL Number: MFCD03624550
• PubChem SID: 164328803
• PubChem CID: 17369576

CALCULATED PROPERTIES

• Acid pKa: 3.309453
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5579539
• LogD (pH = 7.4): -0.6957068
• Log P: 2.7318773
• Molar Refractivity: 76.1202 cm^3
• Polarizability: 28.45929 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%