2-[4-(1-benzofuran-2-amido)phenyl]acetic acid

• ChemBase ID: 263159
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(oc2c(c1)cccc2)C(=O)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H13NO4/c19-16(20)9-11-5-7-13(8-6-11)18-17(21)15-10-12-3-1-2-4-14(12)22-15/h1-8,10H,9H2,(H,18,21)(H,19,20)
• InChIKey: DHAXIWDRNDXVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-2-amido)phenyl]acetic acid
• IUPAC Traditional name: [4-(1-benzofuran-2-amido)phenyl]acetic acid
• Synonyms: 2-[4-(1-benzofuran-2-amido)phenyl]acetic acid

Database IDs

• MDL Number: MFCD07113723
• PubChem SID: 164319069
• PubChem CID: 17296683

CALCULATED PROPERTIES

• Acid pKa: 4.0155706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2874604
• LogD (pH = 7.4): -0.36843866
• Log P: 2.7820034
• Molar Refractivity: 81.6177 cm^3
• Polarizability: 31.511951 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%