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5630-53-5

Basic Information
CAS No.: 5630-53-5
Name: Tibolone
Molecular Structure:
Molecular Structure of 5630-53-5 (Tibolone)
Formula: C21H28O2
Molecular Weight: 312.45
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)-;
EINECS: 227-069-1
Density: 1.13 g/cm3
Melting Point: 169 °C
Boiling Point: 447.4 °C at 760 mmHg
Flash Point: 190.6 °C
Solubility:
Appearance: white solid
Hazard Symbols: DangerousN
Risk Codes: 51/53
Safety: 22-24/25-61
Transport Information: UN 3077 9/PG 3
PSA: 37.30000
LogP: 3.88260
Downstream Products
100239-45-0
100239-44-9
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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.