5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 113313
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c(oc2c1cc(cc2)O)c1ccccc1)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)O)c(o2)c1ccccc1
• InChI: InChI=1S/C15H10O4/c16-10-6-7-12-11(8-10)13(15(17)18)14(19-12)9-4-2-1-3-5-9/h1-8,16H,(H,17,18)
• InChIKey: CRRSIUBBUSEXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-Hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD01549100
• PubChem SID: 162098754
• PubChem CID: 677882

CALCULATED PROPERTIES

• Acid pKa: 4.2661443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7972687
• LogD (pH = 7.4): 0.062291007
• Log P: 3.0536132
• Molar Refractivity: 69.1499 cm^3
• Polarizability: 28.611315 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.048

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds