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Endoxifen
CAS: 112093-28-4 | C25H27NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112093-28-4
Molecular Formula:
C25H27NO2
Molecular Mass:
373.50 g/mol
Names and Synonyms:
Endoxifen
Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
Phenol, 4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)-
Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
4-[(1Z)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol
4-Hydroxy-N-desmethyltamoxifen
Endoxifen
N-Desmethyl-4-hydroxytamoxifen
(Z)-Endoxifen
Identifiers:
SMILES:
CC/C(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChI:
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
Key Properties
Melting Point
139-143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.50 g/mol | CAS Common Chemistry |
| 373.49600000000004 g/mol | RDKit | |
| 373.20417910400005 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(OCCNC)C=C2)=C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- | CAS Common Chemistry |
| InChI Key | InChIKey=MHJBZVSGOZTKRH-IZHYLOQSSA-N | CAS Common Chemistry |
| Melting Point | 139-143 °C | CAS Common Chemistry |
| Name | Endoxifen | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 41.49 Ų | RDKit |
| LogP | 5.359500000000005 | RDKit |
| Molar Refractivity | 116.61950000000003 | RDKit |
