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196597-77-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:166979 http://www.chembase.cn/molecule-166979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
196597-77-0
PubChem SID
162261112
PubChem CID
11727281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D425478 external link Add to cart
PubChem 11727281 external link
Data Source Data ID Price
TRC
D425478 external link Add to cart Please log in.
Data Source Data ID
PubChem 11727281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.686313  H Acceptors
H Donor LogD (pH = 5.5) 3.2562785 
LogD (pH = 7.4) 3.2562785  Log P 3.2562785 
Molar Refractivity 64.7441 cm3 Polarizability 24.646145 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
224-226°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D425478 external link
A tricyclic indan derivative as receptor agonist; a therapeutic agent for sleep disorders.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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