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

• ChemBase ID: 266330
• Molecular Formular: C10H7IO3
• Molecular Mass: 302.06525
• Monoisotopic Mass: 301.94399208
• SMILES: c1(c(c2c(o1)ccc(c2)I)C)C(=O)O
• Canonical SMILES: Ic1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H7IO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: NANPESJGNZAUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-iodo-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-iodo-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD00239117
• PubChem SID: 164322240
• PubChem CID: 627370

CALCULATED PROPERTIES

• Acid pKa: 2.938866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6343623
• LogD (pH = 7.4): -0.3290949
• Log P: 3.1523192
• Molar Refractivity: 60.4365 cm^3
• Polarizability: 24.002975 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%