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Cas Database |
| Name |
Elagolix |
EINECS | N/A |
| CAS No. | 834153-87-6 | Density | 1.350 |
| PSA | 102.56000 | LogP | 5.92590 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C32H30 F5 N3 O5 | Boiling Point | 728.6±70.0 °C(Predicted) |
| Molecular Weight | 631.599 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Elagolix;NBI 56418; |
Article Data | 9 |
Elagolix Synthetic route
- 832720-84-0
4-((R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-trifluoromethylbenzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidine-1-yl]-1-phenylethylamino)butyric acid ethyl ester
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Stage #1: ethyl (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoate With sodium hydroxide; water In ethanol at 35℃; for 2h; Stage #2: With hydrogenchloride In water at 10 - 22℃; for 17h; pH=6.1; | 91% |
| With water; sodium hydroxide In ethanol at 35℃; | 86% |
| With water; sodium hydroxide In ethanol at 50℃; for 2h; | 83.59% |
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In ethanol at 55 - 60℃; | 89% |
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| With water; potassium carbonate In tetrahydrofuran at 50℃; for 6h; Solvent; Temperature; | 82% |
- 830346-50-4
3-[(2R)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione trifluoroacetate
- 692-29-5
Succinic semialdehyde
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 25℃; for 18h; Reagent/catalyst; Solvent; Temperature; | 65% |
- 1092070-97-7
methyl (R)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| With water; lithium hydroxide In methanol at 45℃; |
- 830346-50-4
3-[(2R)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione trifluoroacetate
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 52 °C 2: sodium hydroxide; water / ethanol / 35 °C View Scheme | |
| Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 2: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme | |
| Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 2: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme |
- 1150560-59-0
5-(2-fluoro-3-methoxyphenyl)-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 55 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 52 °C 3: sodium hydroxide; water / ethanol / 35 °C View Scheme | |
| Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 3: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme | |
| Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 3: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme |
- 1150560-54-5
1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium hydroxide; tri tert-butylphosphoniumtetrafluoroborate / acetone; water / 0.83 h / 15 - 45 °C 2: potassium carbonate / N,N-dimethyl-formamide / 55 °C 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 52 °C 4: sodium hydroxide; water / ethanol / 35 °C View Scheme |
- 352303-67-4
(2-fluoro-3-methoxyphenyl)boronic acid
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium hydroxide; tri tert-butylphosphoniumtetrafluoroborate / acetone; water / 0.83 h / 15 - 45 °C 2: potassium carbonate / N,N-dimethyl-formamide / 55 °C 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 52 °C 4: sodium hydroxide; water / ethanol / 35 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: methanol; water / 24 h / 70 °C 2.1: tetra(n-butyl)ammonium hydroxide / water / 0.03 h / Inert atmosphere 2.2: 1 h / 80 °C / Inert atmosphere 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 6 h / Reflux 4.1: toluene / 4 h / Reflux 4.2: 2 h / Reflux 5.1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 6.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 7.1: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: methanol; water / 24 h / 70 °C 2.1: tetra(n-butyl)ammonium hydroxide / water / 0.03 h / Inert atmosphere 2.2: 1 h / 80 °C / Inert atmosphere 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 6 h / Reflux 4.1: toluene / 4 h / Reflux 4.2: 2 h / Reflux 5.1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 6.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 7.1: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: methanol; water / 24 h / 70 °C 2.1: tetra(n-butyl)ammonium hydroxide / water / 0.03 h / Inert atmosphere 2.2: 1 h / 80 °C / Inert atmosphere 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 6 h / Reflux 4.1: toluene / 4 h / Reflux 4.2: 2 h / Reflux 5.1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 6.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 7.1: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: methanol; water / 24 h / 70 °C 2.1: tetra(n-butyl)ammonium hydroxide / water / 0.03 h / Inert atmosphere 2.2: 1 h / 80 °C / Inert atmosphere 3.1: 5,5-dimethyl-1,3-cyclohexadiene / 6 h / Reflux 4.1: toluene / 4 h / Reflux 4.2: 2 h / Reflux 5.1: potassium carbonate / N,N-dimethyl-formamide / 7 h / 100 °C 6.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 60 °C 7.1: sodium hydroxide; water / ethanol / 2 h / 50 °C View Scheme |
- 110143-62-9
(S)-(+)-<2-<(methylsulfonyl)oxy>-1-phenylethyl>carbamic acid 1,1-dimethylethyl ester
- 834153-87-6
4-((R)-2-[5-(2- fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl ]-1- phenylethylamino)-butyric acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium carbonate / N,N-dimethyl-formamide / 55 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 52 °C 3: sodium hydroxide; water / ethanol / 35 °C View Scheme |
Elagolix Specification
Elagolix , with the CAS register number 834153-87-6, has the chemical molecular formular C32H30F5N3O5. And it can also be called as 4-[[(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]amino]butanoic acid , and NBI 56418 .
Some characteristics of Elagolix are as below: (1)molecular weight:631.59 ; (2)Density: 1.350 .
Elagolix is a kind of new chemical entity which is being a first-in-class oral gonadotropin-realeasing hormone( GnTh) antagonist. It allows partial estrogen and belongs to the BNF category of posterior pituitary hormones and antagonists (06.05.02). For now, it is being used as the experimental drug in the treatment endometriosis pain. And some reaserch will study this kind of chemical as the curing medicine for the uterine leiomyoma.
As for the market condition of this kind of chemical, it has many suppliers in China, such as Hangzhou Onicon Chemical Co., Ltd., MedKoo Biosciences , and Shanghai Sun-shine Chemical Technology Co., Ltd.
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