2-(4,6-dimethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 113503
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14)
• InChIKey: AQIAZHNIQWVFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (4,6-dimethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (4,6-Dimethyl-1-benzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 539807-37-9
• MDL Number: MFCD03660272
• PubChem SID: 162100190
• PubChem CID: 752905

CALCULATED PROPERTIES

• Acid pKa: 4.837652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0496984
• LogD (pH = 7.4): 0.27791128
• Log P: 2.7969604
• Molar Refractivity: 56.2891 cm^3
• Polarizability: 22.416906 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.685

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds