- Nomegestrol
- Nomegestrol 17-acetate
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Cas Database |
| Name |
Nomegestrol 17-acetate |
EINECS | 261-379-8 |
| CAS No. | 58652-20-3 | Density | 1.16 g/cm3 |
| PSA | 60.44000 | LogP | 4.18520 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C23H30O4 | Boiling Point | 507.3 °C at 760 mmHg |
| Molecular Weight | 370.489 | Flash Point | 219.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 61 | Risk Codes | 63-50 |
| Molecular Structure |
|
Hazard Symbols | N |
| Synonyms |
6-Methyl-17a-acetoxy-D6-19-norprogesterone;Lutenyl;Nomegestrol acetate;Org 10486-0;Surplant;TX 066;Uniplant;Nomegestrol 17-acetate; |
Article Data | 7 |
Nomegestrol 17-acetate Synthetic route
- 58652-19-0
17α-acetoxy-6-methylene-19-norpregn-4-ene-3,20-dione
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| With [Rh(Binap)2]+[ClO4]- In tetrahydrofuran at 80℃; for 0.5h; Solvent; Temperature; Sealed tube; Inert atmosphere; | 99% |
| With palladium 10% on activated carbon; acetic acid In ethanol at 72 - 75℃; for 0.166667h; Temperature; Inert atmosphere; Large scale; | 90.2% |
| With 5%-palladium/activated carbon In tetrahydrofuran; ethanol for 0.75h; Reflux; | 77% |
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| With chloranil In 1,4-dioxane at 90 - 95℃; Solvent; Temperature; | 77.8% |
- 1624-58-4
17α-hydroxy-3-methoxy-19-norpregna-1,3,5(10)-trien-20-one
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: toluene-4-sulfonic acid; trimethyl orthoformate / dichloromethane / 2 h / 20 °C 2: sodium; ammonia / ethanol; water; tetrahydrofuran; tert-butyl alcohol / -60 °C / Inert atmosphere 3: hydrogenchloride / water; tetrahydrofuran / 0.33 h / 60 °C 4: toluene-4-sulfonic acid / 24 h / 20 °C 5: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 6: trichlorophosphate / -10 °C 7: sodium tetrahydroborate / methanol / 20 °C 8: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 14328-46-2
20,20-(ethylenedioxy)-3-methoxy-17α-hydroxy-19-norpregna-1,3,5(10)-triene
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: sodium; ammonia / ethanol; water; tetrahydrofuran; tert-butyl alcohol / -60 °C / Inert atmosphere 2: hydrogenchloride / water; tetrahydrofuran / 0.33 h / 60 °C 3: toluene-4-sulfonic acid / 24 h / 20 °C 4: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 5: trichlorophosphate / -10 °C 6: sodium tetrahydroborate / methanol / 20 °C 7: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 2137-18-0
17-alpha-Hydroxy-19-norprogesterone
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: toluene-4-sulfonic acid / 24 h / 20 °C 2: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 3: trichlorophosphate / -10 °C 4: sodium tetrahydroborate / methanol / 20 °C 5: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 53-16-7
Estrone
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 12 steps 1.1: sodium hydroxide / acetone; water / 2 h / Reflux 2.1: potassium tert-butylate / tetrahydrofuran / 0 - 20 °C 3.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C 4.1: sodium methylate / methanol / Reflux 4.2: 2 h / Reflux 5.1: toluene-4-sulfonic acid; trimethyl orthoformate / dichloromethane / 2 h / 20 °C 6.1: sodium; ammonia / ethanol; water; tetrahydrofuran; tert-butyl alcohol / -60 °C / Inert atmosphere 7.1: hydrogenchloride / water; tetrahydrofuran / 0.33 h / 60 °C 8.1: toluene-4-sulfonic acid / 24 h / 20 °C 9.1: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 10.1: trichlorophosphate / -10 °C 11.1: sodium tetrahydroborate / methanol / 20 °C 12.1: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 31981-44-9
17α-acetoxy-19-norpregna-4-ene-3,20-dione
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 2: trichlorophosphate / -10 °C 3: sodium tetrahydroborate / methanol / 20 °C 4: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme | |
| Multi-step reaction with 4 steps 1: orthoformic acid triethyl ester; toluene-4-sulfonic acid / dichloromethane / 25 - 30 °C 2: sodium hydroxide; dihydrogen peroxide / methanol / 20 - 25 °C 3: magnesium / chloroform; diethyl ether / 30 - 55 °C 4: chloranil / 1,4-dioxane / 90 - 95 °C View Scheme | |
| Multi-step reaction with 4 steps 1: orthoformic acid triethyl ester; toluene-4-sulfonic acid / dichloromethane / 25 - 30 °C 2: sodium hydroxide; dihydrogen peroxide / methanol / 20 - 25 °C 3: magnesium / tetrahydrofuran / 30 - 55 °C 4: chloranil / 1,4-dioxane / 90 - 95 °C View Scheme | |
| Multi-step reaction with 4 steps 1: orthoformic acid triethyl ester; toluene-4-sulfonic acid / dichloromethane / 25 - 30 °C 2: sodium hydroxide; dihydrogen peroxide / methanol / 20 - 25 °C 3: magnesium / toluene / 30 - 55 °C 4: chloranil / 1,4-dioxane / 90 - 95 °C View Scheme |
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: trichlorophosphate / -10 °C 2: sodium tetrahydroborate / methanol / 20 °C 3: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 147508-40-5
6-formyl-3-ethoxy-17α-acetoxy-19-norpregna-3,5-diene-20-one
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 20 °C 2: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
- 1624-62-0
estrone 3-methyl ether
- 58652-20-3
nomegestrol acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 11 steps 1.1: potassium tert-butylate / tetrahydrofuran / 0 - 20 °C 2.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C 3.1: sodium methylate / methanol / Reflux 3.2: 2 h / Reflux 4.1: toluene-4-sulfonic acid; trimethyl orthoformate / dichloromethane / 2 h / 20 °C 5.1: sodium; ammonia / ethanol; water; tetrahydrofuran; tert-butyl alcohol / -60 °C / Inert atmosphere 6.1: hydrogenchloride / water; tetrahydrofuran / 0.33 h / 60 °C 7.1: toluene-4-sulfonic acid / 24 h / 20 °C 8.1: toluene-4-sulfonic acid / tetrahydrofuran / 24 h / 20 °C 9.1: trichlorophosphate / -10 °C 10.1: sodium tetrahydroborate / methanol / 20 °C 11.1: 5%-palladium/activated carbon / ethanol; tetrahydrofuran / 0.75 h / Reflux View Scheme |
Nomegestrol 17-acetate Specification
The Nomegestrol 17-acetate is an organic compound with the formula C23H30O4. The systematic name of this chemical is (17α)-17-acetyl-6-methyl-3-oxoestra-4,6-dien-17-yl acetate. With the CAS registry number 58652-20-3 and EINECS 261-379-8, it is also named as Nomegestrol acetate. The classification codes are Hormone; Human Data; Prevention of pregnancy in women who elect to use a hormonal contraceptive as a method of contraception; Reproductive Effect.
hysical properties about Nomegestrol 17-acetate are: (1)ACD/LogP: 3.467; (2)ACD/LogD (pH 5.5): 3.47; (3)ACD/LogD (pH 7.4): 3.47; (4)ACD/BCF (pH 5.5): 254.25; (5)ACD/BCF (pH 7.4): 254.25; (6)ACD/KOC (pH 5.5): 1833.56; (7)ACD/KOC (pH 7.4): 1833.56; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 101.755 cm3; (12)Molar Volume: 317.431 cm3; (13)Polarizability: 40.339 10-24cm3; (14)Surface Tension: 44.8489990234375 dyne/cm; (15)Density: 1.167 g/cm3; (16)Flash Point: 219.846 °C; (17)Enthalpy of Vaporization: 77.738 kJ/mol; (18)Boiling Point: 507.306 °C at 760 mmHg
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4\C=C3\C(=C/[C@@H]1[C@H](CC[C@@]2([C@@](OC(=O)C)(C(=O)C)CC[C@@H]12)C)[C@H]3CC4)C
2. InChI:InChI=1/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
3. InChIKey:IIVBFTNIGYRNQY-YQLZSBIMBA
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 9, Pg. 657, 1984. | |
| mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 9, Pg. 657, 1984. | |
| rat | LD50 | intraperitoneal | > 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 9, Pg. 657, 1984. | |
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 9, Pg. 657, 1984. | |
| women | TDLo | oral | 1050ug/kg/21D (1.05mg/kg) | ENDOCRINE: ESTROGENIC ENDOCRINE: CHANGE IN LH ENDOCRINE: EFFECT ON MENSTRUAL CYSLE | British Journal of Obstetrics and Gynaecology. Vol. 94, Pg. 1199, 1987. |
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