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| CAS No.: | 51-98-9 |
|---|---|
| Name: | 19-Norethindrone acetate |
| Molecular Structure: | |
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| Formula: | C22H28O3 |
| Molecular Weight: | 340.463 |
| Synonyms: | 19-Nor-17a-pregn-4-en-20-yn-3-one,17-hydroxy-, acetate (6CI,8CI);17-Acetoxy-19-nor-17a-pregn-4-en-20-yn-3-one;17a-Ethinyl-19-nortestosteroneacetate;17a-Ethinyl-4-estrene-17b-ol-acetate-3-one;17b-Acetoxy-17a-ethinyl-4-estren-3-one;17b-Hydroxy-19-nor-17a-pregn-4-en-20-yn-3-one acetate;19-Norethynyltestosterone acetate;Aygestin;Estalis;Gynovlane;Milli-Anovlar;Milligynon;Miniphase;NSC 22844;Norethindrone 17-acetate;Norethindrone acetate;Norethynyltestosteroneacetate;Norlutate;Norlutin acetate;Orlutate;Primolut-Nor;19-Norpregn-4-en-20-yn-3-one,17-(acetyloxy)-, (17a)-; |
| EINECS: | 200-132-0 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 161-162° |
| Boiling Point: | 454.7 °C at 760 mmHg |
| Flash Point: | 197.1 °C |
| Solubility: | 3.162mg/L(10 oC) |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 40-48 |
| Safety: | 36/37 |
| PSA: | 43.37000 |
| LogP: | 4.06330 |
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| Conditions | Yield |
|---|---|
| With sodium carbonate; trifluoroacetic anhydride In benzene for 0.5h; Ambient temperature; | 96.5% |
| Stage #1: acetic acid With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In chloroform at 20℃; for 0.5h; Inert atmosphere; Stage #2: norethisterone With dmap In chloroform for 18h; Inert atmosphere; Reflux; | 93% |
| With dmap; dicyclohexyl-carbodiimide In chloroform at 20℃; | 91.6% |
| In trifluoroacetic acid | 90% |
| With benzenesulfonyl chloride In pyridine for 48h; | 79% |
| Conditions | Yield |
|---|---|
| With pyridine; dmap In 1,2-dichloro-ethane at 0℃; | 92% |
| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 50℃; | 91% |
| scandium tris(trifluoromethanesulfonate) In acetonitrile | 86% |
| With dmap In toluene at 80 - 90℃; for 3h; | 28 g |
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; potassium hydroxide | |
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: methanol.KOH; THF View Scheme | |
| Multi-step reaction with 2 steps 1: acetic anhydride; toluene-4-sulfonic acid 2: tetrahydrofuran; methanol View Scheme |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; methanol | |
| In tetrahydrofuran; methanol |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: ammonium chloride; lithium / tetrahydrofuran; ethanol; ammonia; water 2: aluminum isopropoxide; sodium sulfate / methanol; water; cyclohexanone; toluene 3: 1,4-dioxane; methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; ISOPROPYLAMIDE 4: hydrogenchloride / methanol; water 5: acetic anhydride; toluene-4-sulfonic acid 6: tetrahydrofuran; methanol View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: aluminum isopropoxide; sodium sulfate / methanol; water; cyclohexanone; toluene 2: 1,4-dioxane; methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; ISOPROPYLAMIDE 3: hydrogenchloride / methanol; water 4: acetic anhydride; toluene-4-sulfonic acid 5: tetrahydrofuran; methanol View Scheme |
- 17976-32-8
3-methoxyestra-2,5(10)-dien-17-one
- 51-98-9
norethisterone acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 1,4-dioxane; methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; ISOPROPYLAMIDE 2: hydrogenchloride / methanol; water 3: acetic anhydride; toluene-4-sulfonic acid 4: tetrahydrofuran; methanol View Scheme |
- 19357-36-9
3-methoxy-19-nor-17βH-pregna-2,5(10)-dien-20-yn-17-ol
- 51-98-9
norethisterone acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / methanol; water 2: acetic anhydride; toluene-4-sulfonic acid 3: tetrahydrofuran; methanol View Scheme |
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Consensus Reports
IARC Cancer Review: Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 (1979),p. 441.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 6 (1974),p. 179.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.
Specification
1. Introduction of 19-Norethindrone acetate
19-Norethindrone acetate is one kind of white or almost white crystalline. The IUPAC name of this chemical is [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate. We can also call it "Norethindrone Acetate". It belongs to Active Pharmaceutical Ingredients;Acetylenes;Biochemistry;Functionalized Acetylenes;Hydroxyketosteroids;Steroids;Intermediates & Fine Chemicals;Pharmaceuticals;Steroid and Hormone. Solubility: Insoluble in cold water, hot water. Besides, it should be stored in a closed cool and dry place.
2. Properties of 19-Norethindrone acetate
Physical properties about 19-Norethindrone acetate are:
(1)ACD/LogP: 3.99; (2)ACD/LogD (pH 5.5): 3.99; (3)ACD/LogD (pH 7.4): 3.99; (4)ACD/BCF (pH 5.5): 632.47; (5)ACD/BCF (pH 7.4): 632.47; (6)ACD/KOC (pH 5.5): 3520.35; (7)ACD/KOC (pH 7.4): 3520.35; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.555; (12)Molar Refractivity: 95.13 cm3; (13)Molar Volume: 296.1 cm3; (14)Polarizability: 37.71×10-24cm3; (15)Surface Tension: 46.1 dyne/cm; (16)Density: 1.14 g/cm3; (17)Flash Point: 197.1 °C; (18)Enthalpy of Vaporization: 71.43 kJ/mol; (19)Boiling Point: 454.7 °C at 760 mmHg; (20)Vapour Pressure: 1.87E-08 mmHg at 25°C.
3. Structure Descriptors of 19-Norethindrone acetate
(1)SMILES: O=C4\C=C3/[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#C)OC(=O)C)[C@@H]2CC3)C)CC4
(2)InChI: InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
(3)InChIKey: IMONTRJLAWHYGT-ZCPXKWAGBE
(4)Std. InChI: InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
(5)Std. InChIKey: IMONTRJLAWHYGT-ZCPXKWAGSA-N
4. Physical Properties of 19-Norethindrone acetate
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 161.5 | deg C | EXP | |
| log P (octanol-water) | 3.990 | (none) | EST | |
| Water Solubility | 5.35 | mg/L | 25 | EXP |
| Atmospheric OH Rate Constant | 1.10E-10 | cm3/molecule-sec | 25 | EST |
5. Safety Information of 19-Norethindrone acetate
Risk Codes:40-48
40: Limited evidence of a carcinogenic effect
41: Risk of serious damage to eyes
42: May cause sensitization by inhalation
43: May cause sensitization by skin contact
44: Risk of explosion if heated under confinement
45: May cause cancer
46: May cause heritable genetic damage
48: Danger of serious damage to health by prolonged exposure
Safety Statements 36/37
36: Wear suitable protective clothing
37: Wear suitable gloves
Hence, When you are using this chemical, please be cautious about it as the following: It is danger of serious damage to health by prolonged exposure. When you are using it, wear suitable protective clothing and gloves.
6. Use of 19-Norethindrone acetate
19-Norethindrone acetate can be used as progesterone medicines for irregular menstruation, uterine functional bleeding, endometriosis proge. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.
7. Preparation of 19-Norethindrone acetate
Norethindrone and Acetic anhydride can used to produce 19-Norethindrone acetate under the consideration of DMAP.