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Cas Database |
| Name |
N-Desmethyltamoxifen |
EINECS | N/A |
| CAS No. | 31750-48-8 | Density | 1.047 g/cm3 |
| PSA | 21.26000 | LogP | 6.04480 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C25H27 N O | Boiling Point | 485.8 ºC at 760 mmHg |
| Molecular Weight | 357.495 | Flash Point | 213.2 ºC |
| Transport Information | N/A | Appearance | N/A |
| Safety | Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes |
 A reprodu
|
| Molecular Structure |
|
Hazard Symbols | A reproductive hazard. |
| 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 |
Article Data | 9 |
N-Desmethyltamoxifen Chemical Properties
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
N-Desmethyltamoxifen Toxicity Data With Reference
| 1. | add-ipr-rat 440 µmol/kg/4D-C | CRNGDP Carcinogenesis. 20 (1999),2011. |
N-Desmethyltamoxifen Safety Profile
Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
N-Desmethyltamoxifen 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)- .
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