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| CAS No.: | 1624-62-0 |
|---|---|
| Name: | Estrone 3-methyl ether |
| Molecular Structure: | |
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|
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| Formula: | C19H24O2 |
| Molecular Weight: | 284.398 |
| Synonyms: | (+)-Estrone3-methyl ether;(+)-Estrone methyl ether;3-Methoxyestra-1,3,5(10)-trien-17-one;3-Methoxyestra-1,3,5(10)triene-17-one;3-Methoxyestra-1,3,5-trien-17-one;3-Methoxyestrone;3-Methoxyoestra-1,3,5(10)-trien-17-one;3-O-Methylestrone;Estrone methyl ether;NSC 88911;Oestrone methyl ether; |
| EINECS: | 216-613-3 |
| Density: | 1.103 g/cm3 |
| Melting Point: | 170.0 to 174.0 °C |
| Boiling Point: | 427.4 °C at 760 mmHg |
| Flash Point: | 183.6 °C |
| Solubility: | Soluble in chloroform and hydrochloride |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-40 |
| Safety: | 22-36 |
| PSA: | 26.30000 |
| LogP: | 4.12040 |
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- 1624-62-0
estrone 3-methyl ether
| Conditions | Yield |
|---|---|
| With water; potassium carbonate In methanol at 20℃; for 4h; Hydrolysis; | 100% |
| With potassium carbonate In methanol; water at 20℃; for 18h; Product distribution; Further Variations:; Reagents; Solvents; pH-values; Hydrolysis; | 92% |
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide; sodium hydroxide In dichloromethane at 70℃; for 3h; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide Heating; | 98% |
| With potassium carbonate In N,N-dimethyl-formamide 1) reflux, 2 h, 2) r.t., 5 d; | 97% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 130℃; for 16h; | 99% |
- 28336-29-0
17,17-ethylenedioxy-3-methoxyoestra-1,3,5(10)-triene
- 1624-62-0
estrone 3-methyl ether
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 20℃; for 2h; | 98.3% |
| With hydrogenchloride In water; acetone |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; acetone for 2h; Reflux; | 98% |
| With sodium hydride In tetrahydrofuran at 0 - 20℃; | 97% |
| With sodium hydride In tetrahydrofuran at 20℃; for 2h; | 97% |
| Conditions | Yield |
|---|---|
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In N,N-dimethyl-formamide at 23 - 25℃; for 4h; | 98% |
| With 1-hydroxy-1.oxo-1H-1λ5-benzo[d][1,2]iodoxol-3-one pyridinium salt In tetrahydrofuran at 24 - 28℃; for 24h; | 95% |
| With oxone; C18H17IN2O7PolS(1-)*Na(1+); tetra(n-butyl)ammonium hydrogensulfate In acetonitrile at 70℃; for 18h; Sealed tube; Green chemistry; | 61% |
| Multi-step reaction with 2 steps 1: 96 percent / pyridine / 24 h 2: 28 percent / KOAc / dimethylsulfoxide / 6 h / 100 °C View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine / benzene / 12 h / Ambient temperature 2: NaN3, water / acetone / 1 h / Heating 3: 35 percent / CCl4 / 6 h / 100 °C View Scheme |
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estradiol 3-methyl ether, 17-ol
- 1624-62-0
estrone 3-methyl ether
| Conditions | Yield |
|---|---|
| With diisopropyl-carbodiimide In toluene at 120℃; for 24h; Inert atmosphere; Sealed tube; | 96% |
| With Dess-Martin periodane In dichloromethane at 20℃; for 3h; Inert atmosphere; | 1.26 g |
- 1624-62-0
estrone 3-methyl ether
| Conditions | Yield |
|---|---|
| With oxygen; sodium methylate; silver trifluoromethanesulfonate In tetrahydrofuran; methanol at 37℃; for 12h; | 94% |
- 17253-36-0
3-O-methyl-estra-1,3,5(10),6-tetraen-17-one
- 1624-62-0
estrone 3-methyl ether
| Conditions | Yield |
|---|---|
| With hydrogen In tetrahydrofuran at 20℃; for 1.5h; Catalytic behavior; Solvent; Time; | 93% |
| Conditions | Yield |
|---|---|
| With caesium carbonate In 1,2-dimethoxyethane at 145℃; for 2h; Microwave irradiation; Inert atmosphere; Sealed vessel; | 90% |
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Specification
The Estrone 3-methyl ether, with CAS registry number 1624-62-0, belongs to the following product category: Steroids. It has the systematic name of 3-methoxyestra-1,3,5(10)-trien-17-one. And its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one. What's more, its EINECS is 216-613-3.
Physical properties of Estrone 3-methyl ether: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1169.81; (6)ACD/BCF (pH 7.4): 1169.81; (7)ACD/KOC (pH 5.5): 5467.08; (8)ACD/KOC (pH 7.4): 5467.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 82.84 cm3; (15)Molar Volume: 257.7 cm3; (16)Polarizability: 32.84×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Enthalpy of Vaporization: 68.23 kJ/mol; (19)Vapour Pressure: 1.65E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Estrone 3-methyl ether is harmful by inhalation, in contact with skin and if swallowed. And this chemical has limited evidence of a carcinogenic effect. When use this chemical, please do not breathe dust and wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4[C@]3(CC[C@@H]2c1ccc(OC)cc1CC[C@H]2[C@@H]3CC4)C
(2)InChI: InChI=1/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
(3)InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNBD
(4)Std. InChI: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
(5)Std. InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N