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

• ChemBase ID: 118116
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c(c2c(o1)ccc(c2)CC)C)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C12H12O3/c1-3-8-4-5-10-9(6-8)7(2)11(15-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
• InChIKey: CAJNDZAPCHHTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Ethyl-3-methyl-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD06641569
• PubChem SID: 162090228
• PubChem CID: 2243342

CALCULATED PROPERTIES

• Acid pKa: 2.9398992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6643381
• LogD (pH = 7.4): -0.29994094
• Log P: 3.1813648
• Molar Refractivity: 56.7162 cm^3
• Polarizability: 22.405914 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.467

Product Information

• Purity: 95+%