3-(2-methoxyphenyl)butanoic acid

• ChemBase ID: 270187
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(CC(=O)O)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(CC(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(7-11(12)13)9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: UKDWWUNLNDAURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)butanoic acid
• Synonyms: 3-(2-methoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD00622132
• PubChem SID: 164326097
• PubChem CID: 43211328

CALCULATED PROPERTIES

• Acid pKa: 4.395871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0495164
• LogD (pH = 7.4): -0.7062714
• Log P: 2.1849105
• Molar Refractivity: 52.9784 cm^3
• Polarizability: 20.724613 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%