2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetic acid

• ChemBase ID: 114839
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(c2cc(ccc2oc1)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C13H14O3/c1-8(2)9-3-4-12-11(5-9)10(7-16-12)6-13(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)
• InChIKey: ULBBABAHHVTBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-1-benzofuran-3-yl]acetic acid
• IUPAC Traditional name: (5-isopropyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (5-Isopropyl-1-benzofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD06255240
• PubChem SID: 162099694
• PubChem CID: 4737022

CALCULATED PROPERTIES

• Acid pKa: 4.893707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3132849
• LogD (pH = 7.4): 0.5468182
• Log P: 3.0151267
• Molar Refractivity: 60.3975 cm^3
• Polarizability: 24.337446 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.197

Product Information

• Purity: 95+%