3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

• ChemBase ID: 166963
• Molecular Formular: C11H10Br2O3
• Molecular Mass: 350.0033
• Monoisotopic Mass: 347.89966818
• SMILES: c1(c2c(cc(c1Br)CCC(=O)O)CCO2)Br
• Canonical SMILES: OC(=O)CCc1cc2CCOc2c(c1Br)Br
• InChI: InChI=1S/C11H10Br2O3/c12-9-6(1-2-8(14)15)5-7-3-4-16-11(7)10(9)13/h5H,1-4H2,(H,14,15)
• InChIKey: FJDCBSDUAYMTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• IUPAC Traditional name: 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• Synonyms: 6,7-Dibromo-2,3-dihydro-5-benzofuranpropanoic Acid; 3-(6,7-Dibromo-2,3-dihydrobenzofuran-5-yl)propanoic Acid

Database IDs

• CAS Number: 196597-76-9
• PubChem SID: 162261096
• PubChem CID: 11024537

CALCULATED PROPERTIES

• Acid pKa: 2.6282482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6892853
• LogD (pH = 7.4): -0.030015223
• Log P: 3.4752853
• Molar Refractivity: 66.985 cm^3
• Polarizability: 25.915686 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 117-118°C

DETAILS

Toronto Research Chemicals - D425350

A receptor agonist; a therapeutic agent for sleep disorders.

REFERENCES

• Fourmaintraux, E., et al.: Bioorg. Med. Chem., 6, 9 (1998)
• Paul, P., et al.: J. Pharmacol. Exp. Ther., 290, 334 (1998)
• Nosjean, O., et al.: J. Biol. Chem., 275, 31311 (1998)