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

• ChemBase ID: 118126
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(oc2c(c1C)ccc(c2C)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(c2C)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-6-8-4-5-9(15-3)7(2)10(8)16-11(6)12(13)14/h4-5H,1-3H3,(H,13,14)
• InChIKey: PRELZHJBOJKAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631897
• PubChem SID: 162099205
• PubChem CID: 21450623

CALCULATED PROPERTIES

• Acid pKa: 2.9661703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.085817166
• LogD (pH = 7.4): -0.89934754
• Log P: 2.5791247
• Molar Refractivity: 58.5784 cm^3
• Polarizability: 23.091639 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.907

Product Information

• Purity: 95+%