Abiraterone acetate supplier | CasNO.154229-18-2

Name
17-(3-pyridyl)-5,16-androstadien-3beta-acetate
EINECS 620-314-7
CAS No. 154229-18-2
Article Data58
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point 127-130°C
Formula C₂₆H₃₃NO₂
Boiling Point 506.709 °C at 760 mmHg
Molecular Weight 391.554
Flash Point 260.249 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Abirateroneacetate;CB 7630;(3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate;Abiraterone acetate;
PSA 39.19000
LogP 5.96940

Synthetic route

: C28H40O4

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With hydroxylamine hydrochloride In acetonitrile	97%
With hydroxylamine hydrochloride In acetonitrile	97%

: 108-24-7
acetic anhydride

: 154229-19-3
abiraterone

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With dmap In acetone at 20 - 65℃; for 1h;	95.3%
With pyridine; dmap; triethylamine at 0 - 20℃; for 5h;	95%
With pyridine In acetonitrile Reflux; Large scale;	91.6%

: 115375-60-5
3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulphonate

: 89878-14-8
3-Diethylboranylpyridine

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In tetrahydrofuran at 65℃; for 4h; Reflux;	95%
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In tetrahydrofuran; water for 1h; Reflux;	95%
With bis-triphenylphosphine-palladium(II) chloride; sodium hydrogencarbonate In tetrahydrofuran; water at 60℃; for 1h;	94%

: 1692-25-7
3-pyridylboronic acid

: 17-iodoandrosta-5,16-dien-3β-ol 3-acetate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Stage #1: 3-pyridylboronic acid With [1,1-bis(di-tert-butylphosphino)ferrocene]palladium(II)dichloride; XPhos at 20℃; for 0.75h; Inert atmosphere; Stage #2: 17-iodoandrosta-5,16-dien-3β-ol 3-acetate With triethylamine at 40℃; for 10h; Reagent/catalyst; Temperature; Inert atmosphere;	95%

: C24H31NO*C2HF3O2

: 75-36-5
acetyl chloride

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With triethylamine In ethyl acetate at 5 - 20℃; for 0.5h; Reagent/catalyst;	90%

: 75-36-5
acetyl chloride

: 154229-19-3
abiraterone

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In diethyl ether at 20℃; for 4h;	85.1%
With 2-(Dimethylamino)pyridine; triethylamine In diethyl ether; ethanol; hexane; water	84%
With triethylamine In ethyl acetate at 5 - 20℃; for 2h;	83%

: 626-55-1
3-Bromopyridine

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
In diethyl ether at 0 - 20℃; for 18h;	84.7%

petroleum-diethyl ether: petroleum-diethyl ether

: 115375-60-5
3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulphonate

: 89878-14-8
3-Diethylboranylpyridine

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium carbonate In tetrahydrofuran; bis(triphenylphosphine)palladium(II)-chloride	84%

...Expand

: abiraterone acetate phosphate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water for 2h;	79.2%

: 115375-60-5
3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulphonate

: 1692-25-7
3-pyridylboronic acid

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Stage #1: 3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulphonate With copper(l) iodide; palladium dichloride In water at 20℃; for 0.0833333h; Suzuki Coupling; Inert atmosphere; Green chemistry; Stage #2: 3-pyridylboronic acid With sodium carbonate In water at 75℃; Suzuki Coupling; Inert atmosphere; Green chemistry;	79%
With potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane; water at 80℃; for 1h; Suzuki Coupling; Inert atmosphere;	73%
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In water at -5 - 5℃; Inert atmosphere; Reflux;	4.5 g

: abiraterone acetate trifluoroacetate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium carbonate In dichloromethane; water at 20℃; for 1h; pH=> 10;	76.4%

: 89878-14-8
3-Diethylboranylpyridine

: 17-iodoandrosta-5,16-dien-3β-ol 3-acetate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With palladium on activated charcoal; potassium carbonate In ethanol at 60℃; for 3h;	76.3%

: abiraterone acetate mesylate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water for 2h;	75.2%

: 17-iodoandrosta-5,16-dien-3β-ol 3-acetate

: 329214-79-1
3-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With palladium on activated charcoal; potassium hydrogencarbonate In ethanol at 100℃; for 6h;	72.9%

: C26H33NO2*C2H2O4

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water	68.2%

: 1609268-14-5
abiraterone-3-acetate esylate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium acetate; pyrographite In methanol for 0.5h;	68%

: 626-55-1
3-Bromopyridine

: 89359-48-8
3-acetyl-5-dehydroepiandrosterone p-toluenesulfonyl hydrazone

A: C47H61NO4

B: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With dichloro bis(acetonitrile) palladium(II); caesium carbonate In 1,4-dioxane at 90℃; for 52h; Concentration; Reagent/catalyst; Temperature; Time;	A 42% B 15%

...Expand

: 108-24-7
acetic anhydride

: 154229-19-3
abiraterone

A: 154229-18-2
abiraterone acetate

B: 186826-68-6
3β-Acetoxy-16-(3β-acetoxyandrosta-5,16-dien-17-yl)-17-(3-pyridyl)androsta-5,16-diene

Conditions

Conditions	Yield
With pyridine for 24h; Ambient temperature; Yield given. Yields of byproduct given;

...Expand

: 53-43-0
dehydroepiandrosterone

3α-hydroxy-androsten-(5)-one-(17): 3α-hydroxy-androsten-(5)-one-(17)

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 94 percent / NH2NH2H2O, aq, NH2NH2H2SO4 / ethanol / 120 h / Ambient temperature 2: 83 percent / I2, 1,1,3,3-tetramethylguanidine / tetrahydrofuran; diethyl ether / 1 h 3: 2 M aq. Na2CO3 / bis(triphenylphosphine)palladium(II) chloride / tetrahydrofuran / 96 h / 80 °C 4: pyridine / 24 h / Ambient temperature View Scheme

: 32138-69-5
17-iodo-5,16-androstadien-3-ol

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 M aq. Na2CO3 / bis(triphenylphosphine)palladium(II) chloride / tetrahydrofuran / 96 h / 80 °C 2: pyridine / 24 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 1: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / ethanol; water / 22 h / 70 - 75 °C 2: dmap / acetonitrile / 5 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; methanol / 28 h / 65 - 70 °C 2: dmap / acetonitrile / 5 h / Reflux View Scheme

: 63015-10-1
dehydroepiandrosterone-17-hydrazone

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 83 percent / I2, 1,1,3,3-tetramethylguanidine / tetrahydrofuran; diethyl ether / 1 h 2: 2 M aq. Na2CO3 / bis(triphenylphosphine)palladium(II) chloride / tetrahydrofuran / 96 h / 80 °C 3: pyridine / 24 h / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1: iodine / methanol; dichloromethane / 3 h / -10 - 5 °C 2: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / methanol; tetrahydrofuran; water / 10 h / 60 - 65 °C 3: pyridine / 24 h / 25 - 35 °C View Scheme
Multi-step reaction with 3 steps 1: iodine; N,N,N',N'-tetramethylguanidine / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere 2: tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 4 h / 20 °C 3: N-ethyl-N,N-diisopropylamine / diethyl ether / 4 h / 20 °C View Scheme

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 58 percent / 2,6-di-tert-butyl-4-methylpyridine / CH2Cl2 / 12 h 2: 84 percent / bis(triphenylphosphine)palladium(II) chloride, aq. Na2CO3 / tetrahydrofuran / 1 h / 80 °C View Scheme
Multi-step reaction with 2 steps 1: sodium carbonate / dichloromethane / 4 h / -5 - 5 °C 2: bis-triphenylphosphine-palladium(II) chloride; sodium carbonate / tetrahydrofuran; water / 1 h / Inert atmosphere; Reflux View Scheme
Multi-step reaction with 3 steps 1.1: potassium hexamethylsilazane / tetrahydrofuran; toluene / 4 h / -80 - 0 °C 2.1: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water / 20 h / 20 - 70 °C / Reflux 2.2: 2 h / 0 °C 3.1: sodium hydrogencarbonate / water; dichloromethane View Scheme

: 853-23-6
prasterone acetate

: 115375-60-5
3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulphonate

: 89878-14-8
3-Diethylboranylpyridine

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With sodium carbonate; bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran; water at 80℃; for 5h;

...Expand

: 53-43-0
dehydroepiandrosterone

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 4 h / 20 - 25 °C 2: 2,6-dimethylpyridine / dichloromethane / 2 h / 20 °C 3: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water / 65 - 67 °C / Reflux 4: sodium hydroxide / water; methanol / 70 - 75 °C 5: triethylamine; dmap / tetrahydrofuran / 24 h / 20 - 25 °C View Scheme
Multi-step reaction with 5 steps 1.1: 1H-imidazole / dichloromethane / 16 h / 20 °C 2.1: n-butyllithium / toluene; hexane / 0.75 h / -78 °C / Inert atmosphere 2.2: 17 h / -78 - 20 °C / Inert atmosphere 3.1: triethylamine; methanesulfonyl chloride / dichloromethane / 3 h / 0 - 20 °C 4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 20 °C 5.1: pyridine / 6 h / 0 - 20 °C View Scheme
Multi-step reaction with 5 steps 1.1: 1H-imidazole / dichloromethane / 16 h / 20 °C 2.1: lithium chloride; zinc(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 2.2: 5 h / 0 °C / Inert atmosphere 3.1: triethylamine; methanesulfonyl chloride / dichloromethane / 3 h / 0 - 20 °C 4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 20 °C 5.1: pyridine / 6 h / 0 - 20 °C View Scheme

: 626-55-1
3-Bromopyridine

: 89359-48-8
3-acetyl-5-dehydroepiandrosterone p-toluenesulfonyl hydrazone

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); lithium tert-butoxide; XPhos for 4h; Inert atmosphere; Reflux;
With tris-(dibenzylideneacetone)dipalladium(0); lithium tert-butoxide; XPhos In 1,4-dioxane for 4h; Inert atmosphere; Reflux;
With tris-(dibenzylideneacetone)dipalladium(0); lithium tert-butoxide; XPhos In 1,4-dioxane for 4h; Reflux; Inert atmosphere;
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; XPhos In 1,4-dioxane at 110℃; for 5h; Concentration; Reagent/catalyst; Temperature; Time; Inert atmosphere;

: 29163-23-3
3β-formyl-oxy-5-androsten-17-one

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2,6-dimethylpyridine / dichloromethane / 2 h / 20 °C 2: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water / 65 - 67 °C / Reflux 3: sodium hydroxide / water; methanol / 70 - 75 °C 4: triethylamine; dmap / tetrahydrofuran / 24 h / 20 - 25 °C View Scheme

: 1429742-48-2
3β-formyloxyandrosta-5,16-diene-17-yl trifluoromethanesulphonate

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water / 65 - 67 °C / Reflux 2: sodium hydroxide / water; methanol / 70 - 75 °C 3: triethylamine; dmap / tetrahydrofuran / 24 h / 20 - 25 °C View Scheme

: 21970-14-9
pyridin-3-ylmagnesium bromide

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: lithium chloride; zinc(II) chloride 2: triethylamine; methanesulfonyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 20 °C 4: pyridine / 6 h / 0 - 20 °C View Scheme

: 42151-23-5
(3S)-3-tert-butyldimethylsilyloxyandrost-5-en-17-one

: 154229-18-2
abiraterone acetate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: n-butyllithium / toluene; hexane / 0.75 h / -78 °C / Inert atmosphere 1.2: 17 h / -78 - 20 °C / Inert atmosphere 2.1: triethylamine; methanesulfonyl chloride / dichloromethane / 3 h / 0 - 20 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 20 °C 4.1: pyridine / 6 h / 0 - 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: lithium chloride; zinc(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 1.2: 5 h / 0 °C / Inert atmosphere 2.1: triethylamine; methanesulfonyl chloride / dichloromethane / 3 h / 0 - 20 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 20 °C 4.1: pyridine / 6 h / 0 - 20 °C View Scheme
Multi-step reaction with 4 steps 1: sodium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 30 °C 2: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water / 6 h / 20 - 65 °C 3: hydrogenchloride / water; methanol / 1 h / 20 - 30 °C 4: dmap / acetone / 1 h / 20 - 65 °C View Scheme

: 154229-18-2
abiraterone acetate

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; methanol; water for 1h;	96%
With sodium hydroxide In methanol at 20℃; for 2h; Reagent/catalyst;	95.8%
With potassium hydroxide In tetrahydrofuran; methanol at 30℃; for 1h; Inert atmosphere;	94%

: 594-45-6
ethanesulfonic acid

: 154229-18-2
abiraterone acetate

: 1609268-14-5
abiraterone-3-acetate esylate

Conditions

Conditions	Yield
In 2-methyltetrahydrofuran at 1 - 49℃; for 0.5h; Cooling with ice;	85%

: 154229-18-2
abiraterone acetate

: abiraterone acetate hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In dichloromethane; isopropyl alcohol at 20℃; Temperature; Solvent; Reflux;	85%

: 154229-18-2
abiraterone acetate

: 74-88-4
methyl iodide

: 3-((3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-methylpyridin-1-ium iodide

Conditions

Conditions	Yield
In acetonitrile at 90℃; for 16h; Inert atmosphere;	84.5%

: 358-23-6
trifluoromethylsulfonic anhydride

: 5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine

: 154229-18-2
abiraterone acetate

: (3-((3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridin-4-yl)diphenyl(6-(trifluoromethyl)pyridin-3-yl)phosphonium trifluoromethanesulfonate

Conditions

Conditions	Yield
Stage #1: trifluoromethylsulfonic anhydride; 5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine; abiraterone acetate In dichloromethane at -50℃; for 1h; Inert atmosphere; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at -78 - 20℃; for 0.333333 - 0.5h; Inert atmosphere;	69%

...Expand

: 7677-24-9
trimethylsilyl cyanide

: 154229-18-2
abiraterone acetate

A: (3S,8R,9S,10R,13S,14S)-17-(4-cyanopyridin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

B: (3S,8R,9S,10R,13S,14S)-17-(6-cyanopyridin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

C: (3S,8R,9S,10R,13S,14S)-17-(2-cyanopyridin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylacetate

Conditions

Conditions	Yield
Stage #1: abiraterone acetate With trifluoromethylsulfonic anhydride In chloroform at 20℃; for 1h; Inert atmosphere; Sealed tube; Stage #2: trimethylsilyl cyanide In chloroform at 60℃; for 3h; Inert atmosphere; Sealed tube; Stage #3: With 4-methyl-morpholine In chloroform at 60℃; for 17h; Inert atmosphere; Sealed tube;	A 67% B 2% C 4%

...Expand

: 358-23-6
trifluoromethylsulfonic anhydride

: 603-35-0
triphenylphosphine

: 154229-18-2
abiraterone acetate

: C44H47NO2P(1+)*CF3O3S(1-)

Conditions

Conditions	Yield
Stage #1: trifluoromethylsulfonic anhydride; abiraterone acetate In dichloromethane at -78℃; for 0.5h; Inert atmosphere; Stage #2: triphenylphosphine In dichloromethane at -78℃; for 0.5h; Inert atmosphere; Stage #3: With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at -78 - 20℃; Inert atmosphere; regioselective reaction;	67%

...Expand

: 358-23-6
trifluoromethylsulfonic anhydride

: 603-35-0
triphenylphosphine

: 154229-18-2
abiraterone acetate

: (3-((3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridin-4-yl)triphenylphosphonium trifluoromethanesulfonate

Conditions

Conditions	Yield
at -78 - 20℃; Alkaline conditions;	67%

...Expand

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

: 877319-47-6
(3β)-17-(3-pyridinyl)androsta-5,16-dien-3-yl acetate hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In diethyl ether; tert-butyl methyl ether at 20℃; for 1h; Product distribution / selectivity;	48%
With hydrogenchloride In diethyl ether; ethyl acetate at 20℃; for 1h; Product distribution / selectivity;	30%
With hydrogenchloride In methanol; diethyl ether at 20℃; for 1h; Product distribution / selectivity;

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

: 877319-48-7
abiraterone acetate sulphate

Conditions

Conditions	Yield
With sulfuric acid In tert-butyl methyl ether; water at 20℃; for 1h; Product distribution / selectivity;	48%
With sulfuric acid In water; ethyl acetate at 20℃; for 1h; Product distribution / selectivity;
With sulfuric acid In methanol; water at 20℃; for 1h; Product distribution / selectivity;

: 75-75-2
methanesulfonic acid

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

: abiraterone acetate mesylate

Conditions

Conditions	Yield
In tert-butyl methyl ether; ethyl acetate Product distribution / selectivity;	41%
In tert-butyl methyl ether for 1 - 48h; Product distribution / selectivity;	41%
In di-isopropyl ether for 1h; Product distribution / selectivity;	37%

...Expand

: 1039646-91-7
2,3-bis(4-methylbenzoic acid)succinic acid

: 853-23-6
prasterone acetate

: 154229-18-2
abiraterone acetate

: C20H18O8*C26H33NO2

Conditions

Conditions	Yield
In tert-butyl methyl ether at 20℃; for 1h; Product distribution / selectivity;	40%
In ethyl acetate at 20℃; for 1h; Product distribution / selectivity;	20%
In methanol at 20℃; for 16h; Product distribution / selectivity;

...Expand

Abiraterone acetate Specification

The Abiraterone acetate, with the cas registry number 154229-18-2, has the systematic name of (3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate. It belongs to the following product categories: Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. And the molecular formula of the chemical is C₂₆H₃₃NO₂. Abiraterone acetate is a drug used in castration-resistant prostate cancer (formerly hormone-resistant or hormone-refractory prostate cancer)

Physical properties about Abiraterone acetate are: (1)ACD/LogP: 6.553; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.34; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 34167.65 ; (6)ACD/BCF (pH 7.4): 55820.07; (7)ACD/KOC (pH 5.5): 53107.44; (8)ACD/KOC (pH 7.4): 86762.22; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 114.773 cm³; (13)Molar Volume: 343.042 cm³; (14)Polarizability: 45.5 10-24cm³; (15)Surface Tension: 47.4580001831055 dyne/cm; (16)Density: 1.141 g/cm³; (17)Flash Point: 260.249 °C; (18)Enthalpy of Vaporization: 77.666 kJ/mol; (19)Boiling Point: 506.709 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]2C/C1=C/C[C@@H]4[C@@H]([C@@]1(C)CC2)CC[C@@]3(C(=C/C[C@H]34)\c5cccnc5)C)C
(2)InChI: InChI=1/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
(3)InChIKey: UVIQSJCZCSLXRZ-UBUQANBQBI

Product Name

17-(3-pyridyl)-5,16-androstadien-3beta-acetate

Synthetic route

Abiraterone acetate Specification

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