- Abiraterone
- Abiraterone acetate
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Cas Database |
| Name |
Abiraterone |
EINECS | 810-941-6 |
| CAS No. | 154229-19-3 | Density | 1.14 g/cm3 |
| PSA | 33.12000 | LogP | 5.39860 |
| Solubility | N/A | Melting Point |
227-228 °C(Solv: toluene (108-88-3)) |
| Formula | C24H31NO | Boiling Point | 500.17 °C at 760 mmHg |
| Molecular Weight | 349.516 | Flash Point | 256.294 °C |
| Transport Information | N/A | Appearance | white solid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
17-(3-Pyridyl)androsta-5,16-dien-3beta-ol;CB 7598;Androsta-5,16-dien-3-ol,17-(3-pyridinyl)-, (3b)-; |
Article Data | 46 |
Abiraterone Synthetic route
- 154229-18-2
abiraterone acetate
- 154229-19-3
abiraterone
| 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% |
- 154229-19-3
abiraterone
| 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 | 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% |
- 154229-19-3
abiraterone
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 20 - 30℃; for 1h; | 96.1% |
- 154229-19-3
abiraterone
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 20 - 30℃; for 4h; pH=1 - 2; | 94% |
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In tetrahydrofuran; water at 20 - 75℃; for 0.5h; | 88.8% |
| 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 | 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 | 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 | 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% |
Abiraterone 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.
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