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

• ChemBase ID: 18300
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(c(oc2c1cc(cc2)OC)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C11H10O4/c1-6-10(11(12)13)8-5-7(14-2)3-4-9(8)15-6/h3-5H,1-2H3,(H,12,13)
• InChIKey: RSHSSGDUMLTSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29735-88-4
• MDL Number: MFCD00454305
• PubChem SID: 160981607
• PubChem CID: 674296

CALCULATED PROPERTIES

• Acid pKa: 4.113242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43073076
• LogD (pH = 7.4): -1.2587261
• Log P: 1.8318422
• Molar Refractivity: 53.7682 cm^3
• Polarizability: 21.32712 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.728

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds