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- (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate
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Cas Database |
| Name |
(7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate |
EINECS | N/A |
| CAS No. | 875573-66-3 | Density | 1.224 g/cm3 |
| PSA | 46.53000 | LogP | 7.92180 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C29H43BrO3 | Boiling Point | 593.274 °C at 760 mmHg |
| Molecular Weight | 519.563 | Flash Point | 312.601 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate |
Article Data | 4 |
(7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
- 875573-66-3
(+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
- 153004-31-0
(+)-(7α)-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]estra-1,3,5(10)-triene-3,17β-diol
| Conditions | Yield |
|---|---|
| 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
- 17-O-acetyl-S-deoxo-fulvestrant
- 875573-69-6
17-O-acetyl-S-deoxo-fulvestrant
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With sodium hydroxide In N,N-dimethyl acetamide; water at 20℃; for 0.6h; Product distribution / selectivity; |
(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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