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Cas Database |
| Name |
Tibolone |
EINECS | 227-069-1 |
| CAS No. | 5630-53-5 | Density | 1.13 g/cm3 |
| PSA | 37.30000 | LogP | 3.88260 |
| Solubility | N/A | Melting Point |
169 °C |
| Formula | C21H28O2 | Boiling Point | 447.4 °C at 760 mmHg |
| Molecular Weight | 312.452 | Flash Point | 190.6 °C |
| Transport Information | UN 3077 9/PG 3 | Appearance | white solid |
| Safety | 22-24/25-61 | Risk Codes | 51/53 |
| Molecular Structure |
|
Hazard Symbols |
 N
|
| Synonyms |
19-Nor-17a-pregn-5(10)-en-20-yn-3-one, 17-hydroxy-7a-methyl- (7CI,8CI);(7a,17a)-17-Hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one;7a-Methyl-17a-ethynyl-17b-hydroxy-5(10)-estren-3-one;7a-Methyl-D5,10-norethindrone;Livial;Liviella;Org OD 14;19-Norpregn-5(10)-en-20-yn-3-one,17-hydroxy-7-methyl-, (7a,17a)-; |
Article Data | 12 |
Tibolone Synthetic route
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| With sulfuric acid In water; acetone at 0 - 5℃; for 1h; Industrial scale; | 90% |
- 105186-33-2
3,3-dimethoxy-7α-methyl-19-nor-17α-pregn-5(10)-en-20-yn-17β-ol
A
- 1162-60-3
7α-methyl-17α-ethinyl-17β-hydroxy-4-estren-3-one
B
- 5630-53-5
tibolone
C
- 105186-34-3
10β-hydroperoxy-17β-hydroxy-7α-methyl-19-nor-17α-pregn-4-en-20-yn-3-one
| Conditions | Yield |
|---|---|
| With oxalic acid In ethanol; water at 20℃; for 2h; Yields of byproduct given; | A n/a B 79% C n/a |
- 15506-05-5
3-Methoxy-7α-methyl-17α-aethinyl-17β-hydroxy-Δ2,5(10)-19-norandrastadien
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Stage #1: 3-Methoxy-7α-methyl-17α-aethinyl-17β-hydroxy-Δ2,5(10)-19-norandrastadien With ascorbic acid In ethanol at 20 - 30℃; for 1h; Activated Carbon Darco G60; Stage #2: With hydrogenchloride In ethanol; water at 20 - 25℃; | 78% |
| With oxalic acid In methanol |
- 677299-58-0
7α-methylnorethynodrel ethylene ketal
A
- 1162-60-3
7α-methyl-17α-ethinyl-17β-hydroxy-4-estren-3-one
B
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Stage #1: 7α-methylnorethynodrel ethylene ketal With formic acid In tetrahydrofuran; ethanol; water at 40 - 60℃; for 1h; Stage #2: With formic acid In methanol for 6h; | A 19% B 63.7% |
| Stage #1: 7α-methylnorethynodrel ethylene ketal With copper(II) sulfate In methanol; ethanol; water at 73 - 76℃; for 4.5h; Stage #2: With copper(II) sulfate for 0.5h; | A 5.7% B 49% |
- 105186-33-2
3,3-dimethoxy-7α-methyl-19-nor-17α-pregn-5(10)-en-20-yn-17β-ol
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| With oxalic acid In methanol; water at 25℃; Solvent; Reagent/catalyst; Temperature; | 60.6% |
| In water Product distribution / selectivity; Acidic conditions; |
- 105186-32-1
7α-methylestr-5(10)-ene-3,17-dione
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 86 percent / malonic acid / 24 h / 20 °C 2: 91 percent / potassium tert-butoxide / tetrahydrofuran / 2 h / 0 °C 3: 79 percent / oxalic acid dihydrate / H2O; ethanol / 2 h / 20 °C View Scheme |
- 88247-84-1
3,3-dimethoxy-7α-methylestr-5(10)-en-17-one
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 91 percent / potassium tert-butoxide / tetrahydrofuran / 2 h / 0 °C 2: 79 percent / oxalic acid dihydrate / H2O; ethanol / 2 h / 20 °C View Scheme |
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 46 percent / CrO3, conc. H2SO4 / H2O; CH2Cl2 / 2.75 h / 30 - 40 °C 2: 98 percent / magnesium methoxide / tetrahydrofuran; liquid ammonia / 1 h / -35 °C 3: 86 percent / malonic acid / 24 h / 20 °C 4: 91 percent / potassium tert-butoxide / tetrahydrofuran / 2 h / 0 °C 5: 79 percent / oxalic acid dihydrate / H2O; ethanol / 2 h / 20 °C View Scheme |
- 63841-74-7
7α-methyl-3,17-dioxoandrost-4-en-19-al
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 98 percent / magnesium methoxide / tetrahydrofuran; liquid ammonia / 1 h / -35 °C 2: 86 percent / malonic acid / 24 h / 20 °C 3: 91 percent / potassium tert-butoxide / tetrahydrofuran / 2 h / 0 °C 4: 79 percent / oxalic acid dihydrate / H2O; ethanol / 2 h / 20 °C View Scheme |
- 10449-00-0
7α-methylestrone 3-methyl ether
- 5630-53-5
tibolone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: LiAlH4 / tetrahydrofuran 2: Na, tBuOH, liq. NH3 / tetrahydrofuran 3: Al(OiPr)3, cyclohexanone / toluene 4: ethane-1,2-diamine / dimethylsulfoxide; toluene 5: aq. oxalic acid / methanol View Scheme |
Tibolone Specification
1. Introduction of Tibolone
The Tibolone belongs to the product categories of Active Pharmaceutical Ingredients; Hormone; Acetylenes; Biochemistry; Functionalized Acetylenes; Hydroxyketosteroids; Steroids; Intermediates & Fine Chemicals; Pharmaceuticals. Its IUPAC name is called 17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one. This chemical's classification codes are Anabolic; Anabolic Agents; Androgen Antagonists; Antihypertensive Agents; Antineoplastic Agents; Antineoplastic agents, hormonal; Cardiovascular Agents; Estrogen Receptor Modulators; Hormone Antagonists; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists; Menopausal symptoms suppressant.
2. Properties of Tibolone
Physical properties of Tibolone: (1)ACD/LogP: 4.03; (2)#H bond acceptors: 2; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 1; (5)Index of Refraction: 1.57; (6)Molar Refractivity: 89.95 cm3; (7)Molar Volume: 274.1 cm3; (8)Surface Tension: 47.4 dyne/cm; (9)Density: 1.13 g/cm3; (10)Flash Point: 190.6 °C; (11)Enthalpy of Vaporization: 81.43 kJ/mol; (12)Boiling Point: 447.4 °C at 760 mmHg; (13)Vapour Pressure: 6.96E-10 mmHg at 25°C.
3. Structure Descriptors of Tibolone
You could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O
(2)InChI: InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3
(3)InChIKey: WZDGZWOAQTVYBX-UHFFFAOYSA-N
4. Safety Information of Tibolone
When you are using this chemical, please be cautious about it as the following:
This chemical may present an immediate or delayed danger to one or more components of the environment. It is toxic to aquatic organisms which may cause long-term adverse effects in the aquatic environment. In addition, you should not breathe its dust. You must avoid contacting it with skin and eyes. What's more, you must avoid releasing it to the environment.
5. Preparation of Tibolone
Preparation: this chemical can be prepared by 7α-methyl-10-formaldehyde-based progesterone-4-ene-3,17-dione.
Tibolone is a synthetic steroid hormone drug, which is fairly non-selective in its binding profile, acting as an agonist at all five of the Type I steroid hormone receptors. It is used mainly for treatment of endometriosis, as well as hormone replacement therapy in post-menopausal women.
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