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CAS No.: | 6533-00-2 |
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Name: | Norgestrel |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C21H28O2 |
Molecular Weight: | 312.452 |
Synonyms: | 13-Ethyl-17a-ethynyl-17b-hydroxy-4-gonen-3-one;DL-Norgestrel;Methylnorethindrone;Monovar;Neogest;Ovrette;Postinor;dl-13-b-Ethyl-17-a-ethynyl-17-b-hydroxygon-4-en-3-one;a-Norgestrel; |
EINECS: | 229-433-5 |
Density: | 1.139 g/cm3 |
Melting Point: | 239-241 °C(lit.) |
Boiling Point: | 459.139 °C at 760 mmHg |
Flash Point: | 195.446 °C |
Appearance: | White solid |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-40 |
Safety: | 22-36 |
PSA: | 37.30000 |
LogP: | 3.88260 |
The Norgestrel, with the CAS registry number 6533-00-2, is also known as Levonorgestrel. It belongs to the product categories of Hormone; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids; Chiral Reagents; Glucuronides; Metabolites & Impurities. Its EINECS registry number is 212-349-8. This chemical's molecular formula is C21H28O2 and molecular weight is 312.45. What's more, both its IUPAC name and systematic name are the same which is called (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. Norgestrel is a progestin used in hormonal contraceptives. It is used in the hormonal contraceptive Microgynon 30, among others. It is an excellent progestational and ovulation inhibiting steroid. This chemical can be used as progestogen, oral contraceptive and a metabolite of norgestrel.
Physical properties about Norgestrel are: (1)ACD/LogP: 3.368; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 213.58; (6)ACD/BCF (pH 7.4): 213.57; (7)ACD/KOC (pH 5.5): 1618.45; (8)ACD/KOC (pH 7.4): 1618.45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 90.182 cm3; (15)Molar Volume: 274.312 cm3; (16)Polarizability: 35.751×10-24cm3; (17)Surface Tension: 48.316 dyne/cm; (18)Density: 1.139 g/cm3; (19)Flash Point: 195.446 °C; (20)Enthalpy of Vaporization: 82.995 kJ/mol; (21)Boiling Point: 459.139 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Uses of Norgestrel: it is used to produce other chemicals. For example, it can react with cyclobutanecarboxylic acid to get levonorgestrel 17b-cyclobutylcarboxylate. This reaction needs reagents (CF3CO)2O, Na2CO3 and solvent benzene at ambient temperature. The reaction time is 1.5 hours. The yield is 95.4 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. The gas can not be breathed. Therefore, you should wear suitable protective clothing.
You can still convert the following datas into molecular 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=1S/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-XUDSTZEESA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 7300mg/kg (7300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: OTHER CHANGES | Yakkyoku. Pharmacy. Vol. 29, Pg. 1479, 1978. |
mouse | LD50 | oral | 5010mg/kg (5010mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. | |
mouse | LD50 | subcutaneous | > 9gm/kg (9000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: OTHER CHANGES | Yakkyoku. Pharmacy. Vol. 29, Pg. 1479, 1978. |
rat | LD50 | intraperitoneal | 11200mg/kg (11200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: OTHER CHANGES | Yakkyoku. Pharmacy. Vol. 29, Pg. 1479, 1978. |
rat | LD50 | oral | 5010mg/kg (5010mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. | |
rat | LD50 | subcutaneous | > 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: OTHER CHANGES | Yakkyoku. Pharmacy. Vol. 29, Pg. 1479, 1978. |