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869006-52-0 molecular structure
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4-[4-(benzyloxy)phenyl]-3-bromo-7-methoxy-1,2-dihydronaphthalene

ChemBase ID: 162836
Molecular Formular: C24H21BrO2
Molecular Mass: 421.32634
Monoisotopic Mass: 420.07249191
SMILES and InChIs

SMILES:
c1c(cc2c(c1)C(=C(CC2)Br)c1ccc(cc1)OCc1ccccc1)OC
Canonical SMILES:
COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCc1ccccc1)Br
InChI:
InChI=1S/C24H21BrO2/c1-26-21-12-13-22-19(15-21)9-14-23(25)24(22)18-7-10-20(11-8-18)27-16-17-5-3-2-4-6-17/h2-8,10-13,15H,9,14,16H2,1H3
InChIKey:
AGUZMTPOIVMGQR-UHFFFAOYSA-N

Cite this record

CBID:162836 http://www.chembase.cn/molecule-162836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(benzyloxy)phenyl]-3-bromo-7-methoxy-1,2-dihydronaphthalene
IUPAC Traditional name
1-[4-(benzyloxy)phenyl]-2-bromo-6-methoxy-3,4-dihydronaphthalene
Synonyms
2-Bromo-3,4-dihydro-6-methoxy-1-[4-(phenylmethoxy)phenyl]naphthalene
CAS Number
869006-52-0
PubChem SID
162256971
PubChem CID
53434930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B683700 external link Add to cart
PubChem 53434930 external link
Data Source Data ID Price
TRC
B683700 external link Add to cart Please log in.
Data Source Data ID
PubChem 53434930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.234171  LogD (pH = 7.4) 6.234171 
Log P 6.234171  Molar Refractivity 123.4367 cm3
Polarizability 43.49596 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brown Solid 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 - B683700 external link
Lasofoxifene intermediate.

REFERENCES

REFERENCES

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  • • Blizzard, T., et al.: Bioorg. Med. Chem. Lett., 15, 5124 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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