3-methyl-5-(propan-2-yl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118106
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(c(c2c(o1)ccc(c2)C(C)C)C)C(=O)O
• Canonical SMILES: CC(c1ccc2c(c1)c(C)c(o2)C(=O)O)C
• InChI: InChI=1S/C13H14O3/c1-7(2)9-4-5-11-10(6-9)8(3)12(16-11)13(14)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: QXLLNILHUHYJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(propan-2-yl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Isopropyl-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09965719
• PubChem SID: 162089751
• PubChem CID: 42281954

CALCULATED PROPERTIES

• Acid pKa: 2.9398215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95128727
• LogD (pH = 7.4): -0.012930016
• Log P: 3.4683838
• Molar Refractivity: 61.2648 cm^3
• Polarizability: 24.247614 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.837

Product Information

• Purity: 95+%