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| CAS No.: | 54965-24-1 |
|---|---|
| Name: | Tamoxifen citrate |
| Article Data: | 3 |
| Molecular Structure: | |
|
|
|
| Formula: | C26H29NO.C6H8O7 |
| Molecular Weight: | 563.648 |
| Synonyms: | Farmifeno;Oncomox;Tamoxifen citrate (JAN/USP);Tafoxen;Kessar;Tamoxasta;Tamoxifenum [INN-Latin];Nolvadex (TN);Soltamox;Noxitem;Oncotam;Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);Crisafeno;Nourytan;Tamoplex;Tamofen;ICI 46474;Tamax;Tamoxifene [INN-French];Tamoxen;Nolvadex;Ethanamine,2-[4-[(1Z)-1,2-diphenyl-1- butenyl]phenoxy]-N,N-dimethyl-,2-hydroxy- 1,2,3-propanetricarboxylate (1:1);2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethyl-ethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid;Valodex;Ethanamine, 2-[4- (1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propane-tricarboxylate (1:1); |
| EINECS: | 259-415-2 |
| Melting Point: | 140-144 °C |
| Boiling Point: | 665.9 °C at 760 mmHg |
| Flash Point: | 356.5 °C |
| Solubility: | slightly soluble in water |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 T,  Xi
|
| Risk Codes: | 45-60-61-22-64-36/37/38 |
| Safety: | 53-36/37/39-45-36-26 |
| PSA: | 144.60000 |
| LogP: | 4.74760 |
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| Conditions | Yield |
|---|---|
| In acetonitrile |
- 748-97-0
1-(4-(2-(dimethylamino)ethoxy)phenyl)-1,2-diphenylbutan-1-ol
- 77-92-9
citric acid
A
- 54965-24-1
tamoxifen citrate
B
- 54965-24-1
(Z)-2-(4-(1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethylamine citrate
| Conditions | Yield |
|---|---|
| Stage #1: 1-(4-(2-(dimethylamino)ethoxy)phenyl)-1,2-diphenylbutan-1-ol With hydrogenchloride In water; isopropyl alcohol for 5h; Reflux; Stage #2: citric acid In acetone at -5 - 10℃; for 10h; | A n/a B 7.5 g |
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Consensus Reports
IARC Cancer Review: Human Sufficient Evidence (Benefits outweigh risk for breast cancer patients. 22 Feb, 1997).
Specification
1. Introduction of Tamoxifen citrate
Tamoxifen citrate, with the IUPAC Name of 2-[4-[(Z)-1,2-Diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine ; 2-Hydroxypropane-1,2,3-tricarboxylic acid, is one kind of white to off-white powder. This chemical belongs to the Product Categories which include Active Pharmaceutical Ingredients; Antitumors for Research and Experimental Use; Biochemistry; API's; Intracellular receptor.
Its classification code are Anti-estrogen; Drug / Therapeutic Agent; Human Data; Mutation data; Reproductive Effect and Tumor data. Tamoxifen citrate (CAS NO.54965-24-1) could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials, light, heat. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: Nitrogen oxides, carbon monoxide, carbon dioxide. However, its hazardous polymerization will not occur.
2. Properties of Tamoxifen citrate
Tamoxifen citrate has the following properties: (1)Melting point: 140-144 °C; (2)Storage temp.: 2-8 °C; (3)Flash Point: 356.5 °C; (4)Water Solubility slightly soluble; (5)Enthalpy of Vaporization: 102.86 kJ/mol; (6)Boiling Point: 665.9 °C at 760 mmHg; (7)Vapour Pressure: 1.22E-18 mmHg at 25 °C.
3. Structure Descriptors of Tamoxifen citrate
You could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(2)Isomeric SMILES: CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(3)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-;
(4)InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N
4. Toxicity of Tamoxifen citrate
| 1. | add-rat-ipr 60 mg/kg/3D-C | CNREA8 Cancer Research. 52 (1992),1360. | ||
| 2. | add-ham-ipr 10 mg/kg | CNREA8 Cancer Research. 52 (1992),1360. | ||
| 3. | orl-rat TDLo:15,512 mg/kg/1Y-I:CAR | CRNGDP Carcinogenesis. 14 (1993),315. | ||
| 4. | orl-wmn TDLo:154 mg/kg/1Y-I:EYE | AJOPAA American Journal of Ophthalmology. 104 (1987),185. | ||
| 5. | orl-rat LD50:1190 mg/kg | JZKEDZ Jitchuken, Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Preclinical Reports. 6 (1980),1. | ||
| 6. | ipr-rat LD50:575 mg/kg | JZKEDZ Jitchuken, Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Preclinical Reports. 6 (1980),1. | ||
| 7. | orl-mus LD50:3100 mg/kg | JRPFA4 Journal of Reproduction and Fertility. 13 (1967),101. | ||
| 8. | ipr-mus LD50:218 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),440. |
5. Safety Information of Tamoxifen citrate
Confirmed human carcinogen with experimental carcinogenic data. Poison by intraperitoneal route. Moderately toxic by ingestion. Experimental reproductive effects. Human systemic effects: visual field changes, retinal changes. An anti-estrogenic drug. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes:
T,
Xi Risk Statements: 45-60-61-22-64-36/37/38
R45:May cause cancer.
R60:May impair fertility.
R61:May cause harm to the unborn child.
R22:Harmful if swallowed.
R64:May cause harm to breastfed babies.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 53-36/37/39-45-36-26
S53:Avoid exposure - obtain special instructions before use.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3