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Tamoxifen Citrate
CAS: 54965-24-1 | C32H37NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54965-24-1
Molecular Formula:
C32H37NO8
Molecular Mass:
563.65 g/mol
Names and Synonyms:
Tamoxifen Citrate
Kessar
Zemide
Tamofen
TMX
Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Tamoxifen citrate
Nolvadex
ICI 46474
Tamoplex
Z-Tamoxifen citrate
Tamox-Puren
Tomaxasta
Noltam
Nourytam
I.C.I.46474 citrate
Istubal
Valodex
Soltamox
Genox
Identifiers:
SMILES:
CC/C(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
Key Properties
Melting Point
140-142 °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 | 563.65 g/mol | CAS Common Chemistry |
| 563.6470000000003 g/mol | RDKit | |
| 563.2519171439999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O(C1=CC=C(C=C1)C(C=2C=CC=CC2)=C(C=3C=CC=CC3)CC)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-; | CAS Common Chemistry |
| InChI Key | InChIKey=FQZYTYWMLGAPFJ-OQKDUQJOSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | Tamoxifen citrate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | 4.747600000000002 | RDKit |
| Molar Refractivity | 156.6731999999998 | RDKit |
