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

• ChemBase ID: 16536
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12c(c(oc1ccc(c2)OCC)C)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C12H12O4/c1-3-15-8-4-5-10-9(6-8)11(12(13)14)7(2)16-10/h4-6H,3H2,1-2H3,(H,13,14)
• InChIKey: NTADZSZNVASNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 300673-97-6
• MDL Number: MFCD01911066
• PubChem SID: 160979843
• PubChem CID: 708268

CALCULATED PROPERTIES

• Acid pKa: 4.1128707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7871846
• LogD (pH = 7.4): -0.9021542
• Log P: 2.1886501
• Molar Refractivity: 58.5168 cm^3
• Polarizability: 23.164324 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false