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Molecule
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
Identifiers
CAS Registry Number
54965-24-1
SMILES
CC/C(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
FQZYTYWMLGAPFJ-OQKDUQJOSA-N
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-;
Names and Synonyms
- Tamoxifen Citrate Common Name
- Kessar Synonym
- Zemide Synonym
- Tamofen Synonym
- TMX Synonym
- Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Tamoxifen citrate Synonym
- Nolvadex Synonym
- ICI 46474 Synonym
- Tamoplex Synonym
- Z-Tamoxifen citrate Synonym
- Tamox-Puren Synonym
- Tomaxasta Synonym
- Noltam Synonym
- Nourytam Synonym
- I.C.I.46474 citrate Synonym
- Istubal Synonym
- Valodex Synonym
- Soltamox Synonym
- Genox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.65 g/mol | CAS Common Chemistry |
| 563.6470000000003 g/mol | RDKit | |
| 563.647 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 |
| 144.37 Ų | chempirical lib | |
| LogP | 4.747600000000002 | RDKit |
| 4.7476 | RDKit | |
| 5.09 | chempirical lib | |
| Molar Refractivity | 156.6731999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2812 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 563.2519171439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 563.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C32H37NO8.
