6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 192350
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: c1(c2c(oc1C)cc(c(c2)OC)Br)C(=O)O
• Canonical SMILES: COc1cc2c(cc1Br)oc(c2C(=O)O)C
• InChI: InChI=1S/C11H9BrO4/c1-5-10(11(13)14)6-3-9(15-2)7(12)4-8(6)16-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: OYGKLLHUCLEHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• CAS Number: 299198-69-9
• MDL Number: MFCD00454307
• PubChem SID: 164248260
• PubChem CID: 689143

CALCULATED PROPERTIES

• Acid pKa: 4.1139927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2001992
• LogD (pH = 7.4): -0.489496
• Log P: 2.6005948
• Molar Refractivity: 61.391 cm^3
• Polarizability: 24.216572 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds