3-[5-(4-methylphenyl)furan-2-yl]propanoic acid

• ChemBase ID: 13112
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1cc(oc1c1ccc(cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C14H14O3/c1-10-2-4-11(5-3-10)13-8-6-12(17-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)
• InChIKey: XIEFXNUAGJCARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)furan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methylphenyl)furan-2-yl]propanoic acid
• Synonyms: 3-[5-(4-methylphenyl)-2-furyl]propanoic acid; 3-(5-p-Tolyl-furan-2-yl)-propionic acid

Database IDs

• CAS Number: 23589-06-2
• MDL Number: MFCD03110272
• PubChem SID: 160976419
• PubChem CID: 797772

CALCULATED PROPERTIES

• Acid pKa: 4.8287215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.285952
• LogD (pH = 7.4): 0.5134718
• Log P: 3.0405498
• Molar Refractivity: 64.5664 cm^3
• Polarizability: 25.941298 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false