5-(carboxymethoxy)-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 190969
• Molecular Formular: C12H10O6
• Molecular Mass: 250.2042
• Monoisotopic Mass: 250.04773804
• SMILES: c1(c(oc2c1cc(OCC(=O)O)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C12H10O6/c1-6-11(12(15)16)8-4-7(17-5-10(13)14)2-3-9(8)18-6/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: BQDNUCVDFGLJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carboxymethoxy)-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-(carboxymethoxy)-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• PubChem SID: 164246879
• PubChem CID: 801092

CALCULATED PROPERTIES

• Acid pKa: 3.555826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6807156
• LogD (pH = 7.4): -4.8996983
• Log P: 1.3098255
• Molar Refractivity: 59.8528 cm^3
• Polarizability: 23.762978 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds