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162070-61-3 molecular structure
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(3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

ChemBase ID: 166550
Molecular Formular: C25H27NO2
Molecular Mass: 373.48738
Monoisotopic Mass: 373.20417911
SMILES and InChIs

SMILES:
c1cc(ccc1)/C(=C(\C(O)C)/c1ccccc1)/c1ccc(cc1)OCCNC
Canonical SMILES:
CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/C(O)C)/c1ccccc1
InChI:
InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-
InChIKey:
GREXPZNIZPCGIV-IZHYLOQSSA-N

Cite this record

CBID:166550 http://www.chembase.cn/molecule-166550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
IUPAC Traditional name
α-hydroxy-N-desmethyltamoxifen
Synonyms
(βE)-α-Methyl-β-[[4-[2-(methylamino)ethoxy]phenyl]phenylmethylene]benzeneethanol
(E)-α-Methyl-β-[[4-[2-(methylamino)ethoxy]phenyl]phenylmethylene]benzeneethanol
N-Desmethyl (E)-α-Hydroxy Tamoxifen
CAS Number
162070-61-3
PubChem SID
162260683
PubChem CID
10474509

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D292240 external link Add to cart
PubChem 10474509 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10474509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.803915  H Acceptors
H Donor LogD (pH = 5.5) 1.4858853 
LogD (pH = 7.4) 2.577763  Log P 4.659409 
Molar Refractivity 124.7286 cm3 Polarizability 45.205246 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D292240 external link
N-Desmethyl (E)-α-Hydroxy Tamoxifen is a N-demethylated, α-Hydroxyated metabolite of Tamoxifen (T006000).

REFERENCES

REFERENCES

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  • • Poon, G.K. et al.: Drug Metab.Dispos. 23,377 (1995)
  • • Teunissen, S.F. et al.: J. Pharmac. Biomed. Anal., 55, 518 (1995)
  • • Muerdter, T.E. et al.: Clin. Pharmacol. Therap., 89, 708 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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