Basic information
- Name:
18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-, (17a)-
- Superlist Name:
- Levonorgestrel
- CAS No.:
797-63-7
- Molecular Structure:
- Formula:
- C21H28O2
- Molecular Weight:
- 312.45
- Deleted CAS:
- 121714-72-5|4222-79-1|797-62-6
- Synonyms:
- 18,19-Dinor-17a-pregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy- (7CI,8CI);(-)-Norgestrel;13-Ethyl-17-hydroxy-18,19-dinor-17a-pregn-4-en-20-yn-3-one;13-Ethyl-17a-ethynyl-17-hydroxygon-4-en-3-one;17a-Ethynyl-13-ethyl-19-nortestosterone;17a-Ethynyl-13b-ethyl-3-oxo-4-estren-17b-ol;17a-Ethynyl-18-homo-19-nortestosterone;18-Methylnorethindrone;19-Nortestosterone, 17-ethynyl-18-methyl-;D-(-)-Norgestrel;Dexnorgestrel;Femilis;Femilis Slim;Follistrel;Jadelle;Levonorgestrel;Lng-IUS;Microlut;Microval;Mirena;Norgestrelem;Norlevo;Norplant;Norplant 2;Postinor 2;Wy 5104;d-(17a)-17-Hydroxy-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one;
- EINECS:
- 212-349-8
- Density:
- 1.13 g/cm3
- Melting Point:
- 206 °C
- Boiling Point:
- 459.1 °C at 760 mmHg
- Flash Point:
- 195.4 °C
- Appearance:
- white solid
- Hazard Symbols:
Xn- Risk Codes:
- 20/21/22-40
- Safety Description:
- 22-36 Details
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Specification
The IUPAC name of Levonorgestrel is (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 797-63-7, it is also named as 13-Ehyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one. The product's categories are Steroids; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. The other registry numbers are 121714-72-5, 4222-79-1 and 797-62-6. It is white solid which is a synthetic progestational hormone with actions similar to those of Progesterone and about twice as potent as its racemic or (+-)-isomer (Norgestrel).
The other characteristics of Levonorgestrel can be summarized as: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 557.22; (6)ACD/BCF (pH 7.4): 557.22; (7)ACD/KOC (pH 5.5): 3215.19; (8)ACD/KOC (pH 7.4): 3215.18; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.571; (13)Molar Refractivity: 90.18 cm3; (14)Molar Volume: 274.3 cm3; (15)Polarizability: 35.75×10-24 cm3; (16)Surface Tension: 48.3 dyne/cm; (17)Enthalpy of Vaporization: 82.99 kJ/mol; (18)Vapour Pressure: 2.32E-10 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 8; (21)Exact Mass: 312.20893; (22)MonoIsotopic Mass: 312.20893; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 23; (25)Complexity: 609.
Uses of Levonorgestrel: It is used in monophasic and triphasic formulations of combined oral contraceptive pills at low doses. It is also used in emergency contraceptive pills (ECPs), both in a combined Yuzpe regimen which includes estrogen, and as a levonorgestrel-only method. This drug has many side effects, including nausea, vomiting, stomach pain, dizziness, breast tenderness, tiredness and weakness, headache, menstrual changes, and diarrhea.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also has limited evidence of a carcinogenic effect. So people should not breathe dust. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4\C=C3/[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)CC)CC4
2. InChI:InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
3. InChIKey:WWYNJERNGUHSAO-XUDSTZEEBP