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Cas Database

Name	Abiraterone acetate	EINECS	620-314-7
CAS No.	154229-18-2	Density	1.14 g/cm³
PSA	39.19000	LogP	5.96940
Solubility	N/A	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	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Abirateroneacetate;CB 7630;(3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate;Abiraterone acetate;	Article Data	58

Abiraterone acetate 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%

: 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 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

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