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77214-91-6 molecular structure
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2-[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]ethan-1-ol

ChemBase ID: 173795
Molecular Formular: C27H31NO2
Molecular Mass: 401.54054
Monoisotopic Mass: 401.23547924
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(CCO)C
Canonical SMILES:
OCCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1)C
InChI:
InChI=1S/C27H31NO2/c1-3-26(22-10-6-4-7-11-22)27(23-12-8-5-9-13-23)24-14-16-25(17-15-24)30-21-19-28(2)18-20-29/h4-17,29H,3,18-21H2,1-2H3/b27-26-
InChIKey:
UCDLLZADXLRSGZ-RQZHXJHFSA-N

Cite this record

CBID:173795 http://www.chembase.cn/molecule-173795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]ethan-1-ol
IUPAC Traditional name
2-[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]ethanol
Synonyms
2-[[2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]ethyl]methylamino]ethanol
ICI 115387
N-Methyl-N-(2-hydroxyethyl) Tamoxifen
CAS Number
77214-91-6
PubChem SID
164229705
PubChem CID
6391225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M312625 external link Add to cart
PubChem 6391225 external link
Data Source Data ID Price
TRC
M312625 external link Add to cart Please log in.
Data Source Data ID
PubChem 6391225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593693  H Acceptors
H Donor LogD (pH = 5.5) 2.7880228 
LogD (pH = 7.4) 4.5397367  Log P 5.66112 
Molar Refractivity 134.7231 cm3 Polarizability 48.901302 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oily 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 - M312625 external link
A Tamoxifen analogue. A derivative of Tamoxifen (T006000).

REFERENCES

REFERENCES

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  • • Jordan, V.C., et al.: Eur. J. Cancer, 17, 193 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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