4-formyl-7-methoxy-1-benzofuran-2-carboxylic acid

• ChemBase ID: 284448
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(oc2c(c1)c(ccc2OC)C=O)C(=O)O
• Canonical SMILES: COc1ccc(c2c1oc(c2)C(=O)O)C=O
• InChI: InChI=1S/C11H8O5/c1-15-8-3-2-6(5-12)7-4-9(11(13)14)16-10(7)8/h2-5H,1H3,(H,13,14)
• InChIKey: YDZWKNQEWKZVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-7-methoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 4-formyl-7-methoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 4-formyl-7-methoxy-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD22056454
• PubChem SID: 180669979
• PubChem CID: 12269531

CALCULATED PROPERTIES

• Acid pKa: 3.1092744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0972445
• LogD (pH = 7.4): -2.1953049
• Log P: 1.2647843
• Molar Refractivity: 55.08 cm^3
• Polarizability: 21.507565 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%