ethyl 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate

• ChemBase ID: 168495
• Molecular Formular: C13H14Br2O3
• Molecular Mass: 378.05646
• Monoisotopic Mass: 375.93096831
• SMILES: c1(c2c(cc(c1Br)CCC(=O)OCC)CCO2)Br
• Canonical SMILES: CCOC(=O)CCc1cc2CCOc2c(c1Br)Br
• InChI: InChI=1S/C13H14Br2O3/c1-2-17-10(16)4-3-8-7-9-5-6-18-13(9)12(15)11(8)14/h7H,2-6H2,1H3
• InChIKey: NHSSAHHBURYWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
• IUPAC Traditional name: ethyl 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
• Synonyms: 3-(6,7-Dibromo-2,3-dihydrobenzo[b]furan-5-yl)propanoic Acid Ethyl Ester; 6,7-Dibromo-2,3-dihydro-5-benzofuranpropanoic Acid Ethyl Ester; Ethyl 3-(6,7-Dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate

Database IDs

• CAS Number: 196597-75-8
• PubChem SID: 162262627
• PubChem CID: 10937718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9779873
• LogD (pH = 7.4): 3.9779873
• Log P: 3.9779873
• Molar Refractivity: 76.5027 cm^3
• Polarizability: 29.714573 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 42-43°C

DETAILS

Toronto Research Chemicals - E915820

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)