CAS No.10448-96-1,Almestrone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10448-96-1
Name:	Almestrone
Article Data:	9

Formula:	C₁₉H₂₄O₂
Molecular Weight:	284.398
Synonyms:	Estra-1,3,5(10)-trien-17-one,3-hydroxy-7a-methyl- (8CI);7a-Methylestrone;Almestrone;NSC134712;SR 16279;U 24704;
Density:	1.127g/cm³
Melting Point:	231-233 °C
Boiling Point:	448.7 °C at 760 mmHg
Flash Point:	191.2 °C
PSA:	37.30000
LogP:	4.06340

Synthetic route

: 4-estrene-7α-methyl-3,17-dione

: 10448-96-1
7α-Methylestrone

Conditions

Conditions	Yield
With oxygen; copper(ll) bromide In acetonitrile at 40℃; for 1.5 - 26h; Quantum yield;	73%
With oxygen; copper dichloride In acetonitrile at 40℃; for 5h;	52%
With copper(ll) bromide In acetinitrile at 40℃; for 18h;

: 10448-96-1
7α-Methylestrone

: 74-88-4
methyl iodide

: 4-methoxy 7α-methylestrone

Conditions

Conditions	Yield
With potassium carbonate In dichloromethane; water; acetone	100%

: 358-23-6
trifluoromethylsulfonic anhydride

: 10448-96-1
7α-Methylestrone

: 156078-51-2
7α-methyl-3-trifluoromethanesylfonyloxyestra-1,3,5(10)-trien-17-one

Conditions

Conditions	Yield
With 2,6-dimethylpyridine In diethyl ether; dichloromethane at 0℃; for 0.666667h;	96%

: 108-22-5
Isopropenyl acetate

: 10448-96-1
7α-Methylestrone

A: 36014-09-2
7α-methylestrone acetate

B: 28838-19-9
7α-methylestra-1,3,5(10),16-tetraene-3,17-diol diacetate

Conditions

Conditions	Yield
With sulfuric acid for 2h; Heating;	A 23% B 54%

...Expand

: 10448-96-1
7α-Methylestrone

: 146016-30-0
16α-bromo-3-hydroxy-7α-methylestra-1,3,5(10)-trien-17-one

Conditions

Conditions	Yield
With copper(ll) bromide In chloroform; ethyl acetate for 3h; Heating;
Multi-step reaction with 3 steps 1: 54 percent / H2SO4 / 2 h / Heating 2: 65 percent / acetate buffer, Br2 / acetic acid; diethyl ether / 0.25 h / 0 °C 3: 74.5 percent / conc. H2SO4 / ethanol / Ambient temperature View Scheme

: 10448-96-1
7α-Methylestrone

A: 151160-22-4
4-fluoro-7α-methylestrone

B: 151160-20-2
2-fluoro-7α-methylestrone

Conditions

Conditions	Yield
With N-fluoropyridinium triflate In 1,1,2-trichloroethane Heating; Title compound not separated from byproducts;

: 10448-96-1
7α-Methylestrone

: 156078-53-4
16α-bromo-7α-methyl-3-trifluoromethanesulfonylestra-1,3,5(10)-trien-17-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C 2: 85 percent / conc. H2SO4 / 3.5 h / Heating 3: 77 percent / N-bromosuccinimide (NBS) / CCl4 / 21 h / Ambient temperature View Scheme

: 10448-96-1
7α-Methylestrone

: 156078-52-3
7α-methyl-3-trifluoromethanesylfonyloxy-17-acetoxyestra-1,3,5(10),16-tetraene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C 2: 85 percent / conc. H2SO4 / 3.5 h / Heating View Scheme

: 10448-96-1
7α-Methylestrone

: (7R,8R,9S,13S,14S,16R,17S)-16-Fluoro-7,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C 2: 85 percent / conc. H2SO4 / 3.5 h / Heating 3: 77 percent / N-bromosuccinimide (NBS) / CCl4 / 21 h / Ambient temperature 4: 58 percent / 1 N aq. NaOH / tetrahydrofuran / 1.5 h / Ambient temperature 5: 95 percent / 2,6-lutidine / CH2Cl2 / 0.67 h / 0 °C 6: 81 percent / (n-Bu)4NF / tetrahydrofuran / 0.17 h / Ambient temperature 7: 29 percent / KOH / methanol / 5 h / Ambient temperature 8: 27 percent / LiAlH4 / diethyl ether / 0.25 h / -78 °C View Scheme

Yield

Multi-step reaction with 8 steps
1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C
2: 85 percent / conc. H2SO4 / 3.5 h / Heating
3: 77 percent / N-bromosuccinimide (NBS) / CCl4 / 21 h / Ambient temperature
4: 58 percent / 1 N aq. NaOH / tetrahydrofuran / 1.5 h / Ambient temperature
5: 95 percent / 2,6-lutidine / CH2Cl2 / 0.67 h / 0 °C
6: 81 percent / (n-Bu)4NF / tetrahydrofuran / 0.17 h / Ambient temperature
7: 29 percent / KOH / methanol / 5 h / Ambient temperature
8: 27 percent / LiAlH4 / diethyl ether / 0.25 h / -78 °C
View Scheme

: 10448-96-1
7α-Methylestrone

: (7R,8R,9S,13S,14S,16R,17R)-16-Fluoro-7,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C 2: 85 percent / conc. H2SO4 / 3.5 h / Heating 3: 77 percent / N-bromosuccinimide (NBS) / CCl4 / 21 h / Ambient temperature 4: 58 percent / 1 N aq. NaOH / tetrahydrofuran / 1.5 h / Ambient temperature 5: 95 percent / 2,6-lutidine / CH2Cl2 / 0.67 h / 0 °C 6: 81 percent / (n-Bu)4NF / tetrahydrofuran / 0.17 h / Ambient temperature 7: 29 percent / KOH / methanol / 5 h / Ambient temperature 8: 66 percent / LiAlH4 / diethyl ether / 0.25 h / -78 °C View Scheme

Yield

Multi-step reaction with 8 steps
1: 96 percent / 2,6-lutidine / CH2Cl2; diethyl ether / 0.67 h / 0 °C
2: 85 percent / conc. H2SO4 / 3.5 h / Heating
3: 77 percent / N-bromosuccinimide (NBS) / CCl4 / 21 h / Ambient temperature
4: 58 percent / 1 N aq. NaOH / tetrahydrofuran / 1.5 h / Ambient temperature
5: 95 percent / 2,6-lutidine / CH2Cl2 / 0.67 h / 0 °C
6: 81 percent / (n-Bu)4NF / tetrahydrofuran / 0.17 h / Ambient temperature
7: 29 percent / KOH / methanol / 5 h / Ambient temperature
8: 66 percent / LiAlH4 / diethyl ether / 0.25 h / -78 °C
View Scheme

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Specification

The Almestrone ,its cas register number is 10448-96-1.It also can be called as 3-Hydroxy-7alpha-methylestra-1,3,5(10)-trien-17-one and the IUPAC name about this chemicals is 3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one .

Following are the chemical properties about Almestrone :(1)#H bond acceptors: 2 ; (2)#H bond donors: 1 ; (3)#Freely Rotating Bonds: 1 ; (4)Polar Surface Area: 26.3Å² ; (5)Index of Refraction: 1.57 ; (6)Molar Refractivity: 82.75 cm³ ; (7)Molar Volume: 252.1 cm³ ; (8)Polarizability: 32.8x10^-24cm³ ; (9)Surface Tension: 42.2 dyne/cm ; (10)Enthalpy of Vaporization: 73.45 kJ/mol ; (11)Vapour Pressure: 1.14E-08 mmHg at 25°C

This chemicals can be described computed from structure:
(1)Canonical SMILES: CC1CC2=C(C=CC(=C2)O)C3C1C4CCC(=O)C4(CC3)C
(2)InChI: InChI=1S/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3
(3)InChIKey: JUAJXSMWFOFDFC-UHFFFAOYSA-N