5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 231914
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c2c(o1)ccc(c2)OCC)C)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-3-15-8-4-5-10-9(6-8)7(2)11(16-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
• InChIKey: SYABQXBVFVPRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Ethoxy-3-methyl-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD03985193
• PubChem SID: 164287824
• PubChem CID: 2440039

CALCULATED PROPERTIES

• Acid pKa: 2.9407175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.093778625
• LogD (pH = 7.4): -1.0587084
• Log P: 2.4225113
• Molar Refractivity: 58.2858 cm^3
• Polarizability: 23.167034 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%