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875573-66-3

Basic Information
CAS No.: 875573-66-3
Name: (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate
Article Data: 4
Molecular Structure:
Molecular Structure of 875573-66-3 ((7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate)
Formula: C29H43BrO3
Molecular Weight: 519.563
Synonyms: (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate
Density: 1.224 g/cm3
Boiling Point: 593.274 °C at 760 mmHg
Flash Point: 312.601 °C
PSA: 46.53000
LogP: 7.92180
Synthetic route
875573-63-0

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

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;
89359-54-6

9-bromo-1-nonene

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
2590-41-2

6-dehydro-19-nortestosterone 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

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
55362-80-6

9-bromononan-1-ol

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
149051-24-1

ω-bromononanyl dimethyl-tert-butylsilyl ether

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
875573-60-7

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

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
875573-66-3

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

C6H9F5N2S*ClH

C6H9F5N2S*ClH

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%
875573-66-3

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

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%
875573-66-3

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

148757-88-4

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

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;
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    Product name: (7a,17b)-7-(9-Bromononyl)-Estra-1,3,5(10)-Triene-3,17-Diol 17-Acetate CAS No.:875573-66-3 Molecule Formula:C29H43BrO3 Molecule Weight:519.55 Purity: 99.0% Package: 25kg/drum Description:White powder Manufacture Standards

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

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    875573-66-3

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

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    (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate Chemical Properties Boiling point 593.3±50.0 °C(Predicted) density 1.22 storage temp. Sealed in dry,2-8°C pka 10.26±0.70(Predicted)

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

  • Casno:

    875573-66-3

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

    Min.Order: 1 Kilogram

    FOB Price:  USD $ 0.0-0.0

    Name: (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate CAS No.: 875573-66-3 Formula: C29H43BrO3 Structure: Appearance:White powder Storage:Store sealed at room temperature Package:25Kg/drum Application:Used?as?a?pharmaceut

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  • 875573-66-3

  • Casno:

    875573-66-3

    875573-66-3

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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