4,5-dibromo-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-one

• ChemBase ID: 166979
• Molecular Formular: C11H8Br2O2
• Molecular Mass: 331.98802
• Monoisotopic Mass: 329.8891035
• SMILES: c1(c2c(c3c(c1Br)CCC3=O)CCO2)Br
• Canonical SMILES: Brc1c(Br)c2OCCc2c2c1CCC2=O
• InChI: InChI=1S/C11H8Br2O2/c12-9-5-1-2-7(14)8(5)6-3-4-15-11(6)10(9)13/h1-4H2
• InChIKey: KGVRTABDPHWMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-one
• IUPAC Traditional name: 4,5-dibromo-1H,2H,6H,7H-indeno[5,4-b]furan-8-one
• Synonyms: 4,5-Dibromo-1,2,6,7-tertahydro-8H-indeno[5,4-b]furan-8-one

Database IDs

• CAS Number: 196597-77-0
• PubChem SID: 162261112
• PubChem CID: 11727281

CALCULATED PROPERTIES

• Acid pKa: 15.686313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2562785
• LogD (pH = 7.4): 3.2562785
• Log P: 3.2562785
• Molar Refractivity: 64.7441 cm^3
• Polarizability: 24.646145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 224-226°C

DETAILS

Toronto Research Chemicals - D425478

A tricyclic indan derivative as 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)