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352233-94-4 molecular structure
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4-[(1Z)-4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol

ChemBase ID: 171327
Molecular Formular: C26H28ClNO2
Molecular Mass: 421.95902
Monoisotopic Mass: 421.18085682
SMILES and InChIs

SMILES:
c1cc(ccc1OCCN(C)C)/C(=C(/CCCl)\c1ccc(cc1)O)/c1ccccc1
Canonical SMILES:
ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
InChI:
InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-6-4-3-5-7-21)25(16-17-27)20-8-12-23(29)13-9-20/h3-15,29H,16-19H2,1-2H3/b26-25-
InChIKey:
OOHZFZLDKFJSRJ-QPLCGJKRSA-N

Cite this record

CBID:171327 http://www.chembase.cn/molecule-171327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1Z)-4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol
IUPAC Traditional name
4-[(1Z)-4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol
Synonyms
4-[(4Z)-3-Chloro-1-[[4-[2-(dimethylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol
4-[(1Z)-3-chloro-1-[[4-[2-(dimethylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol
EM 880
4'-Hydroxy Toremifene(~8% E isomer)
CAS Number
352233-94-4
PubChem SID
164227237
PubChem CID
71749351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H954510 external link Add to cart
PubChem 71749351 external link
Data Source Data ID Price
TRC
H954510 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.479177  H Acceptors
H Donor LogD (pH = 5.5) 2.9018703 
LogD (pH = 7.4) 4.5854144  Log P 5.62202 
Molar Refractivity 135.3914 cm3 Polarizability 48.79392 Å3
Polar Surface Area 32.7 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
Methanol (Sparingly) expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
182-186°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H954510 external link
4’-Hydroxy Toremifene is a metabolite of Toremifene (T547500).

REFERENCES

REFERENCES

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  • • Jones, R.M. et al.: Biomed. Chrom., 16, 361 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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