CAS No.1624-62-0,Estrone 3-methyl ether Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1624-62-0
Name:	Estrone 3-methyl ether
Article Data:	166

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

Synthetic route

: 17α-cyano-3-methoxy-17β-(methoxycarbonyloxy)estra-1,3,5(10)-triene

: 1624-62-0
estrone 3-methyl ether

Conditions

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%

: 53-16-7
Estrone

: 74-88-4
methyl iodide

: 1624-62-0
estrone 3-methyl ether

Conditions

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%

: 53-16-7
Estrone

: 616-38-6
carbonic acid dimethyl ester

: 1624-62-0
estrone 3-methyl ether

Conditions

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

Conditions	Yield
With hydrogenchloride In water at 20℃; for 2h;	98.3%
With hydrogenchloride In water; acetone

: 53-16-7
Estrone

: 77-78-1
dimethyl sulfate

: 1624-62-0
estrone 3-methyl ether

Conditions

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%

: 1035-77-4
3-O-methyl-17β-oestradiol

: 1624-62-0
estrone 3-methyl ether

Conditions

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

: 1035-77-4, 2445-32-1, 2919-56-4, 3434-76-2, 3855-62-7, 4896-45-1, 6570-46-3, 6888-38-6, 14088-14-3, 15426-93-4, 16994-40-4, 17021-78-2, 17337-41-6, 19115-71-0, 25089-52-5, 27984-64-1, 51606-70-3, 53776-51-5, 54274-76-9, 55902-77-7, 55923-99-4, 80374-08-9, 90025-05-1, 94535-16-7
estradiol 3-methyl ether, 17-ol

: 1624-62-0
estrone 3-methyl ether

Conditions

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

: 17-hydroxymethyl-3-methoxyestra-1,3,5(10)-triene-17-β-ol

: 1624-62-0
estrone 3-methyl ether

Conditions

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

Conditions	Yield
With hydrogen In tetrahydrofuran at 20℃; for 1.5h; Catalytic behavior; Solvent; Time;	93%

: 53-16-7
Estrone

: 75-57-0
tetramethlyammonium chloride

: 1624-62-0
estrone 3-methyl ether

Conditions

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