2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 244450
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(C(CC(=O)O)CO1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C11H12O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5,7H,4,6H2,1H3,(H,12,13)
• InChIKey: UPXQPBXFERQVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
• Synonyms: 2-(6-methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD09842527
• PubChem SID: 164300360
• PubChem CID: 57077011

CALCULATED PROPERTIES

• Acid pKa: 3.863104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45418465
• LogD (pH = 7.4): -2.0451705
• Log P: 1.1870915
• Molar Refractivity: 53.032 cm^3
• Polarizability: 20.711329 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%