(2E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid

• ChemBase ID: 242041
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c12c(cc(c(/C=C/C(=O)O)c2)OC)CC(O1)C
• Canonical SMILES: COc1cc2CC(Oc2cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C13H14O4/c1-8-5-10-7-11(16-2)9(3-4-13(14)15)6-12(10)17-8/h3-4,6-8H,5H2,1-2H3,(H,14,15)/b4-3+
• InChIKey: PHKOSLCCKOCYJP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acrylic acid

Database IDs

• MDL Number: MFCD06368744
• PubChem SID: 164297951
• PubChem CID: 6235447

CALCULATED PROPERTIES

• Acid pKa: 3.9360595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7062485
• LogD (pH = 7.4): -0.9173814
• Log P: 2.2772074
• Molar Refractivity: 63.7147 cm^3
• Polarizability: 24.124294 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%