5-(methoxymethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 221342
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(oc2c(c1)cc(cc2)COC)C(=O)O
• Canonical SMILES: COCc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-14-6-7-2-3-9-8(4-7)5-10(15-9)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: ROTJSHCJTQMNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-(methoxymethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• PubChem SID: 164277252
• PubChem CID: 3239885

CALCULATED PROPERTIES

• Acid pKa: 3.1002622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7846586
• LogD (pH = 7.4): -1.875678
• Log P: 1.58573
• Molar Refractivity: 53.5999 cm^3
• Polarizability: 21.416641 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds