2,3-dihydro-1-benzofuran-4-ylmethanol

• ChemBase ID: 167535
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc2c(c1CO)CCO2
• Canonical SMILES: OCc1cccc2c1CCO2
• InChI: InChI=1S/C9H10O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-3,10H,4-6H2
• InChIKey: VMJLUQDSYMOIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-4-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-4-ylmethanol
• Synonyms: 2,3-Dihydro-4-benzofuranmethanol

Database IDs

• CAS Number: 209256-41-7
• PubChem SID: 162261668
• PubChem CID: 18787415

CALCULATED PROPERTIES

• Acid pKa: 14.937783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0881133
• LogD (pH = 7.4): 1.0881133
• Log P: 1.0881133
• Molar Refractivity: 42.6467 cm^3
• Polarizability: 16.332947 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D448525

2,3-Dihydro-4-benzofuranmethanol in the preparation of 4-substituted anilides as selective melatonin MT2 receptor agonists.

REFERENCES

• Epperson, J.R., et al.: Bioorganic. Med. Chem. Lett., 14, 1023 (2004)