CAS No.129453-61-8,Fulvestrant Suppliers

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Basic Information

Molecular Structure:
CAS No.:	129453-61-8
Name:	Fulvestrant
Article Data:	21

Formula:	C₃₂H₄₇F₅O₃S
Molecular Weight:	606.781
Synonyms:	Faslodex;Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]-, (7a,17b)-;ICI 182780;ZD 182780;ZD 9238;ZM 182780;
EINECS:	642-998-6
Density:	1.201 g/cm³
Melting Point:	104-106°C
Boiling Point:	674.8 °C at 760 mmHg
Flash Point:	361.9 °C
Appearance:	white powder
PSA:	76.74000
LogP:	9.54830

Synthetic route

: 153004-31-0
(+)-(7α)-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5(10)-triene-3,17β-diol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid In water; ethyl acetate at 40℃; for 4h; Inert atmosphere; Schlenk technique;	95%
Stage #1: (+)-(7α)-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5(10)-triene-3,17β-diol With β‐cyclodextrin In water; acetone at 20 - 60℃; for 0.5h; Stage #2: With N-Bromosuccinimide In water; acetone at 40℃; for 10h; Temperature;	87%
With dihydrogen peroxide; acetic acid In water; ethyl acetate for 6 - 8h;	85%

: 7β-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5-trien-3,17β-diol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid In ethyl acetate	82%

: 1221256-46-7
(7R,13S)-3-methoxy-13-methyl-7-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
With aluminum (III) chloride; thiourea In dichloromethane at 20 - 55℃; Product distribution / selectivity;	32%

: 261506-24-5
ICI 182,780-17β-acetate

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
With methanol; potassium hydroxide at 20℃; for 3h; Product distribution / selectivity;

: 7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5-trien-3,17β-diol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
With dihydrogen peroxide In water; acetic acid; ethyl acetate at 23℃; for 8h; Large scale reaction;	88.4 kg

: 148043-73-6
4,4,5,5,5-pentafluorpentan-1-ol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: triethylamine / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2: isopropyl alcohol / 10 h / Reflux; Inert atmosphere 3: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 4: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 5: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme
Multi-step reaction with 4 steps 1.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 17 h / 0 - 20 °C 2.1: potassium tert-butylate / tetrahydrofuran; methanol / 70 °C 3.1: hydrogenchloride / dichloromethane; methanol; water / 1 h 3.2: Reflux 4.1: acetic acid; dihydrogen peroxide / water; ethyl acetate View Scheme
Multi-step reaction with 4 steps 1: triethylamine; dmap / dichloromethane / 1 h / -10 °C 2: ethanol / 6 h / 65 °C 3: N,N-dimethyl-formamide / 20 °C 4: acetic acid; dihydrogen peroxide / ethyl acetate View Scheme

: 252947-01-6
1-methanesulfonyloxy-4,4,5,5,5-pentafluoropentane

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: isopropyl alcohol / 10 h / Reflux; Inert atmosphere 2: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 3: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 4: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme
Multi-step reaction with 3 steps 1: ethanol / Reflux 2: sodium hydroxide / water; methanol / 24 h / Inert atmosphere; Reflux 3: sodium periodate / water; methanol / 24 h / 20 °C / Cooling with ice View Scheme

: 434-22-0
19-nortestosterone

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: potassium acetate; oxygen / N,N-dimethyl-formamide / 12 h / 20 - 120 °C / 6000.6 Torr / Autoclave 2.1: trichlorophosphate / dichloromethane / 4 h / 35 °C 3.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 3.2: 3 h / 10 - 100 °C 4.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 5.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 6.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 7.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme
Multi-step reaction with 7 steps 1.1: toluene-4-sulfonic acid / 1 h / Reflux 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere 2.2: 2 h / 0 °C / Reflux; Inert atmosphere 3.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere 3.2: 0.5 h / -20 - 20 °C 4.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C 5.1: water; sodium hydroxide / methanol / 5 h / 20 °C 6.1: 2,2-dimethoxy-2-phenylacetophenone / chloroform / 5 h / 20 °C / Inert atmosphere; UV-irradiation 7.1: acetic acid; dihydrogen peroxide / ethyl acetate / 16 h / 20 °C View Scheme
Multi-step reaction with 7 steps 1.1: toluene-4-sulfonic acid / 1 h / Reflux 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide; water / 1.25 h / 0 - 7 °C / Inert atmosphere 2.2: 2 h / 0 °C / Reflux; Inert atmosphere 3.1: copper(I) bromide / tetrahydrofuran / 0.75 h / -20 °C / Inert atmosphere 3.2: 0.5 h / -20 - 20 °C 4.1: copper(I) bromide; lithium bromide / acetonitrile / 24 h / 20 °C 5.1: 2,2-dimethoxy-2-phenylacetophenone / chloroform / 5 h / 20 °C / Inert atmosphere; UV-irradiation 6.1: water; sodium hydroxide / methanol / 5 h / 20 °C 7.1: acetic acid; dihydrogen peroxide / ethyl acetate / 16 h / 20 °C View Scheme

: 571-92-6
6-ketoestradiol

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: trichlorophosphate / dichloromethane / 4 h / 35 °C 2.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 2.2: 3 h / 10 - 100 °C 3.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 4.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 5.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 6.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: trichlorophosphate / dichloromethane / 4 h / 35 °C
2.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C
2.2: 3 h / 10 - 100 °C
3.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C
4.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C
5.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux
6.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C
View Scheme

: (8R,9S,13S,14S,17S)-3,17-Bis-(1-methoxy-1-methyl-ethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one

: 129453-61-8
fulvestrant

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C 1.2: 3 h / 10 - 100 °C 2.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C 3.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C 4.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux 5.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: potassium tert-butylate / toluene / 1 h / 20 - 50 °C
1.2: 3 h / 10 - 100 °C
2.1: triethylsilane; boron trifluoride diethyl etherate / dichloromethane / 4 h / 0 - 25 °C
3.1: sodium hydroxide / acetonitrile; triethylamine; water / 3 h / 70 °C
4.1: sodium hydrogensulfate monohydrate / dichloromethane; water / 3 h / Reflux
5.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 2 h / 0 - 5 °C
View Scheme

Raw Materials

153004-31-0

Total:211 Page 1 of 6 1 2 3 4 5 6 Next>>

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Chemistry

Structure of Fulvestrant (CAS NO.129453-61-8):

IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16,
17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular Formula: C₃₂H₄₇F₅O₃S
Molar Mass: 606.77 g/mol
Flash Point: 361.9 °C
Boiling Point: 674.8°C at 760 mmHg
Vapour Pressure: 3.95E-19 mmHg at 25 °C
Density: 1.201 g/cm³
Storage Temp.: 2-8 °C
Index of Refraction: 1.521
Molar Refractivity: 154.04 cm³
Molar Volume: 505.1 cm³
Surface Tension: 41.9 dyne/cm
XLogP3: 9.2
H-Bond Donor: 2
H-Bond Acceptor: 8
Rotatable Bond Count: 14
Tautomer Count: 9
Exact Mass: 606.316607
MonoIsotopic Mass: 606.316607
Topological Polar Surface Area: 57.5
Heavy Atom Count: 41
Canonical SMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-27+,28+,29-,30+,41/m1/s1
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals; Nuclear Receptors

Uses

Fulvestrant (CAS NO.129453-61-8) is indicated for the treatment of hormone receptor positive metastatic breast cancer in postmenopausal women with disease progression following anti-estrogen therapy.

Safety Profile

RTECS: KG7623000

Specification

Fulvestrant (CAS NO.129453-61-8) is also named as 7alpha-(9-((4,4,5,5,5-Pentafluoropentyl)sulfinyl)nonyl)estra-1,3,5(10)-triene-3,17beta-diol ; CCRIS 8741 ; Faslodex ; HSDB 7658 ; ICI 182,780 ; ICI 182780 ; UNII-22X328QOC4 ; ZM 182780 . Fulvestrant (CAS NO.129453-61-8) is white powder.

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