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

• ChemBase ID: 168436
• Molecular Formular: C13H15BrO3
• Molecular Mass: 299.1604
• Monoisotopic Mass: 298.02045634
• SMILES: c1(c2c(cc(c1)CCC(=O)OCC)CCO2)Br
• Canonical SMILES: CCOC(=O)CCc1cc(Br)c2c(c1)CCO2
• InChI: InChI=1S/C13H15BrO3/c1-2-16-12(15)4-3-9-7-10-5-6-17-13(10)11(14)8-9/h7-8H,2-6H2,1H3
• InChIKey: UNEPEIYBFPORDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196597-67-8
• PubChem SID: 162262568
• PubChem CID: 10891878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2092347
• LogD (pH = 7.4): 3.2092347
• Log P: 3.2092347
• Molar Refractivity: 68.8799 cm^3
• Polarizability: 26.693314 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

DETAILS

Toronto Research Chemicals - E900250

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)