2-(5-ethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 114778
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)O
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)O
• InChI: InChI=1S/C12H12O3/c1-2-8-3-4-11-10(5-8)9(7-15-11)6-12(13)14/h3-5,7H,2,6H2,1H3,(H,13,14)
• InChIKey: XIELPSZKUUDDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (5-ethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (5-Ethyl-1-benzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 882248-24-0
• MDL Number: MFCD06740726
• PubChem SID: 162099769
• PubChem CID: 4737062

CALCULATED PROPERTIES

• Acid pKa: 4.8153877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9625081
• LogD (pH = 7.4): 0.18907177
• Log P: 2.7281075
• Molar Refractivity: 55.8489 cm^3
• Polarizability: 22.495422 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.827

Product Information

• Purity: 95+%