6,7-dimethoxy-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 310582
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1(oc2c(c1C)ccc(c2OC)OC)C(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1oc(c2C)C(=O)O
• InChI: InChI=1S/C12H12O5/c1-6-7-4-5-8(15-2)11(16-3)10(7)17-9(6)12(13)14/h4-5H,1-3H3,(H,13,14)
• InChIKey: QPCXEGHLFLPDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6,7-dimethoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6,7-dimethoxy-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 63445-53-4
• MDL Number: MFCD00510084

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5770765
• LogD (pH = 7.4): -1.5694284
• Log P: 1.9080321
• Molar Refractivity: 60.0004 cm^3
• Polarizability: 23.873585 Å^3
• Polar Surface Area: 68.9 Å^2