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

• ChemBase ID: 13114
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1cc(oc1c1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CCC(=O)O
• InChI: InChI=1S/C14H14O4/c1-17-11-4-2-10(3-5-11)13-8-6-12(18-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)
• InChIKey: ZKWNOAWLDSIWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methoxyphenyl)furan-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methoxyphenyl)furan-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Methoxy-phenyl)-furan-2-yl]-propionic acid; 3-[5-(4-methoxyphenyl)-2-furyl]propanoic acid

Database IDs

• CAS Number: 24098-77-9
• MDL Number: MFCD02257798
• PubChem SID: 160976421
• PubChem CID: 798765

CALCULATED PROPERTIES

• Acid pKa: 4.591247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.411216
• LogD (pH = 7.4): -0.364338
• Log P: 2.3694572
• Molar Refractivity: 65.9884 cm^3
• Polarizability: 26.688833 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.096

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%