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31750-48-8

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Basic Information
CAS No.: 31750-48-8
Name: N-DESMETHYLTAMOXIFEN, HYDROCHLORIDE
Article Data: 9
Molecular Structure:
Molecular Structure of 31750-48-8 (N-DESMETHYLTAMOXIFEN, HYDROCHLORIDE)
Formula: C25H27 N O
Molecular Weight: 357.495
Synonyms: Ethanamine,2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N-methyl-, (Z)-; Ethanamine,2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N-methyl- (9CI); Ethylamine,2-[p-(1,2-diphenyl-1-butenyl)phenoxy]-N-methyl-, (Z)- (8CI); Demethyltamoxifen;Desmethyltamoxifen; ICI 55548; N-Demethyltamoxifen; N-Desmethyltamoxifen
Density: 1.047 g/cm3
Boiling Point: 485.8 ºC at 760 mmHg
Flash Point: 213.2 ºC
Hazard Symbols: A reproductive hazard.
Risk Codes:  A reprodu">  A reprodu
Safety: Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 21.26000
LogP: 6.04480
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Chemistry

Molecule structure of N-Desmethyltamoxifen (CAS NO.31750-48-8) :

IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine 
Molecular Weight: 357.48798 g/mol
Molecular Formula: C25H27NO
Density: 1.047 g/cm3
Boiling Point: 485.8 °C at 760 mmHg 
Flash Point: 213.2 °C 
Molar Volume: 341.2 cm3
Polarizability: 45.24×10-24 cm3
Surface Tension: 40.4 dyne/cm 
Enthalpy of Vaporization: 75.14 kJ/mol
Vapour Pressure: 1.36E-09 mmHg at 25 °C
XLogP3-AA: 6.7
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 8
Exact Mass: 357.209264
MonoIsotopic Mass: 357.209264
Topological Polar Surface Area: 21.3
Heavy Atom Count: 27
Complexity: 437
Canonical SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
Isomeric SMILES: CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
InChI: InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
InChIKey of N-Desmethyltamoxifen (CAS NO.31750-48-8) : NYDCDZSEEAUOHN-IZHYLOQSSA-N

Toxicity Data With Reference

1.    

add-ipr-rat 440 µmol/kg/4D-C

     CRNGDP    Carcinogenesis. 20 (1999),2011.

Safety Profile

Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 N-Desmethyltamoxifen (CAS NO.31750-48-8) is also called Desmethyltamoxifen ; ICI 55,548 ; cis-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N-methylethylamine ; Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N-methyl-, (Z)-
(9CI) ; Ethylamine, 2-(p-(1,2-diphenyl-1-butenyl)phenoxy)-N-methyl-, (Z)- .