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Molecule
Toremifene Citrate
CAS: 89778-27-8 · C32H36ClNO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89778-27-8
- Molecular Formula
- C32H36ClNO8
- Molecular Mass
- 598.09 g/mol
Identifiers
CAS Registry Number
89778-27-8
SMILES
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
IWEQQRMGNVVKQW-OQKDUQJOSA-N
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
Names and Synonyms
- Toremifene Citrate Synonym
- Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Ethanamine, 2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- FC 1157a Synonym
- Toremifene citrate Synonym
- NK 622 Synonym
- Fareston Synonym
- NSC 613680 Synonym
- Acapodene Synonym
- Z-Toremifene Synonym
- GTx 006 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Molecular Mass | 598.09 g/mol | CAS Common Chemistry |
| 598.0920000000003 g/mol | RDKit | |
| 598.092 g/mol | RDKit | |
| 598.089 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.ClCCC(C=1C=CC=CC1)=C(C=2C=CC=CC2)C3=CC=C(OCCN(C)C)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-; | CAS Common Chemistry |
| InChI Key | InChIKey=IWEQQRMGNVVKQW-OQKDUQJOSA-N | CAS Common Chemistry |
| Name | Toremifene citrate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| 144.37 Ų | chempirical lib | |
| LogP | 4.9665000000000035 | RDKit |
| 4.9665 | RDKit | |
| Molar Refractivity | 161.71919999999974 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2812 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 597.2129447919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 598.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C32H36ClNO8.
