Product Name

  • Name

    (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate

  • EINECS
  • CAS No. 875573-66-3
  • Article Data4
  • CAS DataBase
  • Density 1.224 g/cm3
  • Solubility
  • Melting Point
  • Formula C29H43BrO3
  • Boiling Point 593.274 °C at 760 mmHg
  • Molecular Weight 519.563
  • Flash Point 312.601 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 875573-66-3 ((7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate)
  • Hazard Symbols
  • Synonyms (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate
  • PSA 46.53000
  • LogP 7.92180

Synthetic route

(+)-3-oxo-(7α)-[9-bromononyl]estr-4-en-17β-ylacetate
875573-63-0

(+)-3-oxo-(7α)-[9-bromononyl]estr-4-en-17β-ylacetate

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
With lithium bromide; copper(ll) bromide In acetonitrile at 20℃; for 2h; Inert atmosphere; Schlenk technique;77%
With lithium bromide; copper(ll) bromide In acetonitrile at 20℃; for 7h;
With lithium bromide; copper(ll) bromide In acetonitrile at 20℃; for 3h; Large scale;
9-bromo-1-nonene
89359-54-6

9-bromo-1-nonene

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: Schwartz's reagent / dichloromethane / 0.33 h / 20 °C / Inert atmosphere; Schlenk technique
1.2: 0.17 h / 20 °C / Inert atmosphere; Schlenk technique
1.3: 20 °C / Inert atmosphere; Schlenk technique
2.1: lithium bromide; copper(ll) bromide / acetonitrile / 2 h / 20 °C / Inert atmosphere; Schlenk technique
View Scheme
6-dehydro-19-nortestosterone acetate
2590-41-2

6-dehydro-19-nortestosterone acetate

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: Schwartz's reagent / dichloromethane / 0.33 h / 20 °C / Inert atmosphere; Schlenk technique
1.2: 0.17 h / 20 °C / Inert atmosphere; Schlenk technique
1.3: 20 °C / Inert atmosphere; Schlenk technique
2.1: lithium bromide; copper(ll) bromide / acetonitrile / 2 h / 20 °C / Inert atmosphere; Schlenk technique
View Scheme
C30H46O6S

C30H46O6S

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Stage #1: C30H46O6S With hydrogen bromide In acetonitrile at 20 - 25℃; for 1h;
Stage #2: With lithium hydroxide In water; acetonitrile at 50 - 60℃; for 2h; Reagent/catalyst; Temperature;		10.1 g
9-bromononan-1-ol
55362-80-6

9-bromononan-1-ol

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: 1H-imidazole; formaldehyd / toluene / 5 h / 0 - 5 °C / Large scale
2.1: magnesium / tetrahydrofuran / 4.33 h / 50 - 65 °C / Inert atmosphere; Large scale
2.2: 1 h / -30 - -15 °C / Inert atmosphere; Large scale
3.1: triphenylphosphine; bromine / dichloromethane / 3 h / -10 - 25 °C / Inert atmosphere; Large scale
4.1: copper(ll) bromide; lithium bromide / acetonitrile / 3 h / 20 °C / Large scale
View Scheme
ω-bromononanyl dimethyl-tert-butylsilyl ether
149051-24-1

ω-bromononanyl dimethyl-tert-butylsilyl ether

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: magnesium / tetrahydrofuran / 4.33 h / 50 - 65 °C / Inert atmosphere; Large scale
1.2: 1 h / -30 - -15 °C / Inert atmosphere; Large scale
2.1: triphenylphosphine; bromine / dichloromethane / 3 h / -10 - 25 °C / Inert atmosphere; Large scale
3.1: copper(ll) bromide; lithium bromide / acetonitrile / 3 h / 20 °C / Large scale
View Scheme
7α-[9-(tert-butyldimethylsiloxy)nonyl]estr-4-ene-17β-acetate-3-one
875573-60-7

7α-[9-(tert-butyldimethylsiloxy)nonyl]estr-4-ene-17β-acetate-3-one

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triphenylphosphine; bromine / dichloromethane / 3 h / -10 - 25 °C / Inert atmosphere; Large scale
2: copper(ll) bromide; lithium bromide / acetonitrile / 3 h / 20 °C / Large scale
View Scheme
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

C6H9F5N2S*ClH

C6H9F5N2S*ClH

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

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

Conditions
ConditionsYield
With potassium hydroxide In water; N,N-dimethyl-formamide at 0 - 40℃; for 3.5h; Reagent/catalyst; Solvent;90%
Stage #1: (+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate; C6H9F5N2S*ClH With potassium hydroxide In N,N-dimethyl-formamide at 0 - 10℃; for 1.5h;
Stage #2: In water; N,N-dimethyl-formamide at 10 - 40℃; for 2h;
Stage #3: With acetic acid In water; ethyl acetate; N,N-dimethyl-formamide for 0.166667h; Reagent/catalyst; Solvent;		90%
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

C6H9F5N2S*ClH

C6H9F5N2S*ClH

17-O-acetyl-S-deoxo-fulvestrant
875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
Stage #1: (+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate; C6H9F5N2S*ClH With potassium hydroxide In N,N-dimethyl-formamide at 0 - 10℃; for 1.5h;
Stage #2: With acetic acid In ethyl acetate; N,N-dimethyl-formamide for 0.166667h;		85%
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

4,4,5,5,5-pentafluoro-1-pentanethiol
148757-88-4

4,4,5,5,5-pentafluoro-1-pentanethiol

17-O-acetyl-S-deoxo-fulvestrant
875573-69-6

17-O-acetyl-S-deoxo-fulvestrant

Conditions
ConditionsYield
With sodium hydroxide In N,N-dimethyl acetamide; water at 20℃; for 0.6h; Product distribution / selectivity;
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

thiourea
17356-08-0

thiourea

BrH*C29H46N2O3S

BrH*C29H46N2O3S

Conditions
ConditionsYield
In isopropyl alcohol; toluene at 80℃; for 16h;
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

7α-(9-bromononyl)estra-1,3,5(10)-triene-3,17β-diol
875573-67-4

7α-(9-bromononyl)estra-1,3,5(10)-triene-3,17β-diol

Conditions
ConditionsYield
With methanol; water; hydrogen bromide at 60℃; for 0.8h;
With hydrogen bromide In methanol at 60℃; for 2h; Temperature;4.3 g
With hydrogen bromide In methanol for 3h; Reflux; Large scale;4.8 kg
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

4,4,5,5,5-pentafluoro-1-pentanethiol
148757-88-4

4,4,5,5,5-pentafluoro-1-pentanethiol

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

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

Conditions
ConditionsYield
In methanol at 40℃; for 2h; Inert atmosphere; Schlenk technique;596 mg
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

4,4,5,5,5-pentafluoro-1-pentanethiol
148757-88-4

4,4,5,5,5-pentafluoro-1-pentanethiol

fulvestrant
129453-61-8

fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: methanol / 2 h / 40 °C / Inert atmosphere; Schlenk technique
2: dihydrogen peroxide; acetic acid / water; ethyl acetate / 4 h / 40 °C / Inert atmosphere; Schlenk technique
View Scheme
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

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

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogen bromide / methanol / 3 h / Reflux; Large scale
2: sodium hydroxide / N,N-dimethyl-formamide; water / 1.5 h / 0 - 15 °C / Large scale
View Scheme
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
875573-66-3

(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate

fulvestrant
129453-61-8

fulvestrant

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogen bromide / methanol / 3 h / Reflux; Large scale
2: sodium hydroxide / N,N-dimethyl-formamide; water / 1.5 h / 0 - 15 °C / Large scale
3: acetic acid; dihydrogen peroxide / ethyl acetate / 8 h / 20 - 30 °C / Large scale
View Scheme

(7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate Specification

The IUPAC name of this chemical is (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate. The CAS registry number is 875573-66-3. In addition, the molecular formula is C29H43BrO3 and the molecular weight is 519.56. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 9.81; (2)# of Rule of 5 Violations: 2 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 46.53 Å2; (7)Index of Refraction: 1.564; (8)Molar Refractivity: 138.136 cm3; (9)Molar Volume: 424.543 cm3; (10)Polarizability: 54.761 ×10-24cm3; (11)Surface Tension: 47.525 dyne/cm; (12)Density: 1.224 g/cm3; (13)Flash Point: 312.601 °C; (14)Enthalpy of Vaporization: 91.72 kJ/mol; (15)Boiling Point: 593.274 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCCCC[C@H]2C3C(c1ccc(O)cc1C2)CC[C@@]4([C@@H](OC(=O)C)CCC34)C
(2)InChI: InChI=1/C29H43BrO3/c1-20(31)33-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-30)18-22-19-23(32)11-12-24(22)25(28)15-16-29(26,27)2/h11-12,19,21,25-28,32H,3-10,13-18H2,1-2H3/t21-,25?,26?,27+,28?,29+/m1/s1
(3)InChIKey: KFPTYJLFIUUHEJ-CTOUSDMIBC

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