7-methoxy-3,5-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 277733
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c2c(o1)c(cc(c2)C)OC)C)C(=O)O
• Canonical SMILES: COc1cc(C)cc2c1oc(c2C)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-6-4-8-7(2)10(12(13)14)16-11(8)9(5-6)15-3/h4-5H,1-3H3,(H,13,14)
• InChIKey: RRQSBMXZRNEZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,5-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-3,5-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 7-methoxy-3,5-dimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11207507
• PubChem SID: 164333643
• PubChem CID: 43154947

CALCULATED PROPERTIES

• Acid pKa: 2.970653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08987777
• LogD (pH = 7.4): -0.8988486
• Log P: 2.5791247
• Molar Refractivity: 58.5784 cm^3
• Polarizability: 23.09631 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%