CAS No.6533-00-2,Norgestrel Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6533-00-2
Name:	Norgestrel
Article Data:	12

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

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Specification

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 %.

Norgestrel can react with cyclobutanecarboxylic acid to get levonorgestrel 17b-cyclobutylcarboxylate.

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.