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

• ChemBase ID: 51027
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c12c3c(OCC3)ccc2CCC1=O
• Canonical SMILES: O=C1CCc2c1c1CCOc1cc2
• InChI: InChI=1S/C11H10O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4H,1,3,5-6H2
• InChIKey: ZZUIZMWFNOKNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196597-78-1
• MDL Number: MFCD09955085
• PubChem SID: 162055790
• PubChem CID: 11137616

CALCULATED PROPERTIES

• Acid pKa: 16.269213
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7187732
• LogD (pH = 7.4): 1.7187732
• Log P: 1.7187732
• Molar Refractivity: 49.4985 cm^3
• Polarizability: 18.723755 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 133 - 135 °C; 133-135°C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - T293700

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)