CAS No.154229-19-3,Abiraterone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	154229-19-3
Name:	Abiraterone
Article Data:	46

Formula:	C₂₄H₃₁NO
Molecular Weight:	349.516
Synonyms:	17-(3-Pyridyl)androsta-5,16-dien-3beta-ol;CB 7598;Androsta-5,16-dien-3-ol,17-(3-pyridinyl)-, (3b)-;
EINECS:	810-941-6
Density:	1.14 g/cm³
Melting Point:	227-228 °C(Solv: toluene (108-88-3))
Boiling Point:	500.17 °C at 760 mmHg
Flash Point:	256.294 °C
Appearance:	white solid
PSA:	33.12000
LogP:	5.39860

Synthetic route

: 154229-18-2
abiraterone acetate

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With lithium hydroxide monohydrate In tetrahydrofuran; water at 0 - 20℃; for 48h; Inert atmosphere;	99%
With lithium hydroxide In tetrahydrofuran; methanol; water for 1h;	96%
With sodium hydroxide In methanol at 20℃; for 2h; Reagent/catalyst;	95.8%

: C27H39NOSi

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water at 20 - 30℃; for 1.5h; pH=1 - 2;	96.6%
With tetrabutyl ammonium fluoride In dichloromethane at 20℃;	90%

: 1421704-60-0
3-((3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water at 20 - 30℃; for 1h;	96.5%
Stage #1: 3-((3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine With tetrabutyl ammonium fluoride In tetrahydrofuran Stage #2: With water In tetrahydrofuran	89%
With tetrabutyl ammonium fluoride In tetrahydrofuran	89%

: C43H45NO

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water at 20 - 30℃; for 1h;	96.1%

: C29H39NO2

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water at 20 - 30℃; for 4h; pH=1 - 2;	94%

: C20H27F3O4S

: 89878-14-8
3-Diethylboranylpyridine

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In tetrahydrofuran; water at 20 - 75℃; for 0.5h;	88.8%

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

: 89878-14-8
3-Diethylboranylpyridine

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; XPhos In 1,4-dioxane for 16h; Reflux;	75%
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In ethanol; water at 70 - 75℃; for 22h; Solvent; Reagent/catalyst; Temperature;	74.1%
With bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran for 24h; Suzuki Coupling; Reflux; Autoclave; Large scale;	72.1%

: 220565-63-9
pyridin-3-ylzinc(II) bromide

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

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 20℃; for 5h;	74.5%

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

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

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 35℃; for 5h; Temperature;	72.31%

: 89878-14-8
3-Diethylboranylpyridine

: 106874-28-6
17-bromo-3β-hydroxy-5α-androstan-5,16-diene

: 154229-19-3
abiraterone

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In water; tert-butyl alcohol for 3h; Catalytic behavior; Solvent; Reagent/catalyst; Temperature; Suzuki Coupling; Inert atmosphere; Reflux; Large scale;	72%

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Specification

1. Introduction of Abiraterone
Abiraterone is one kind of white powder. Abiraterone IUPAC name is called (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol. Abiraterone belongs to the product categories of API; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. Lipophilic compound is a Lipophilic compound and can not soluble in water.

2. Properties of Abiraterone
Physical properties about Abiraterone are:
(1)ACD/LogP: 5.661; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.45; (4)ACD/LogD (pH 7.4): 5.66; (5)ACD/BCF (pH 5.5): 7195.82; (6)ACD/BCF (pH 7.4): 11721.29; (7)ACD/KOC (pH 5.5): 17428.90; (8)ACD/KOC (pH 7.4): 28390.01; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.12 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 105.19 cm³; (15)Molar Volume: 305.16 cm³; (16)Surface Tension: 50.07 dyne/cm; (17)Density: 1.145 g/cm³; (18)Flash Point: 256.294 °C; (19)Enthalpy of Vaporization: 80.951 kJ/mol; (20)Boiling Point: 500.17 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

3. Structure Descriptors of Abiraterone
(1) SMILES: 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
(2) InChI: InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
(3) InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N

4. Uses of Abiraterone
Abiraterone is a drug used in castration-resistant prostate cancer. It is formulated as the prodrug abiraterone acetate. Abiraterone can be used as a prostate cancer drug treatment. Abiraterone is a inhibitor of CYP17. It can be used to treat CRPC.

5. History of Abiraterone
This drug was discovered by Gerry Potter in 1990 at the Cancer Research UK Centre for Cancer Therapeutics within the Institute of Cancer Research in London. Rights for commercialisation of the drug were assigned to BTG plc, a UK company that manages commercialisation activity in pharmaceuticals. BTG then licenced the product to Cougar Biotechnology which began development of the commercial product. In 2009, Cougar was acquired by Johnson & Johnson which developed and sells the commercial product, and is conducting ongoing clinical trials to expand its clinical uses.