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CAS No.: | 190595-65-4 |
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Name: | (3R,4S)-4-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one |
Molecular Structure: | |
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Formula: | C31H25F2NO3 |
Molecular Weight: | 497.541 |
Synonyms: | Ezetimibe Intermediates |
EINECS: | 1308068-626-2 |
Density: | 1.264 g/cm3 |
Boiling Point: | 706.794 °C at 760 mmHg |
Flash Point: | 381.255 °C |
Appearance: | WHITE |
PSA: | 46.61000 |
LogP: | 6.97600 |
(3R,4S)-4-(4-benzyloxyphenyl)-1-(4-fluoro phenyl)-3-{2-[2-(4-fluorophenyl)-[1,3]-dioxolan-2-yl]ethyl}azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With water; toluene-4-sulfonic acid In acetone at 20℃; for 6h; Product distribution / selectivity; Reflux; | 99% |
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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at 20℃; for 0.166667h; Temperature; | 91.6% |
(3R,4S)-4-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-3-{2-[2-(4-fluorophenyl)-5,5-dimethyl-[1,3]dioxan-2-yl]-ethyl}azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With formic acid In dichloromethane for 12h; Reflux; | 90% |
With sulfuric acid In water; isopropyl alcohol at 20 - 25℃; for 1h; Product distribution / selectivity; | 87.9% |
With acetic acid at 20 - 25℃; for 1h; Product distribution / selectivity; | 85.3% |
(3R,4S)-4-(4-(benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((E)-3-(4-fluorophenyl)allyl)azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With perchloric acid; palladium diacetate; p-benzoquinone In water; acetonitrile for 16h; | 90% |
(S)-3-{4-[2-(4-fluorophenyl)dioxolan-2-yl]butanoyl}-4-phenyl-oxazolidin-2-one
4-benzyloxybenzylidene-N-(4-fluoro)phenylanisidine
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With N,O-bis-(trimethylsilyl)-acetamide; tetrabutyl ammonium fluoride In toluene at 60℃; | 88.94% |
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)allyl]azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With perchloric acid; p-benzoquinone; palladium diacetate In water; acetonitrile for 48h; Inert atmosphere; | 86% |
With perchloric acid; water; palladium diacetate; p-benzoquinone In acetonitrile Wacker-Tsuji oxidation; Inert atmosphere; | 86% |
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With lithium hexamethyldisilazane In tetrahydrofuran at -20℃; for 0.666667h; | 77% |
With lithium hexamethyldisilazane In tetrahydrofuran at -20℃; for 0.666667h; | 77% |
3-[(2S,3R)-2-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]-N-methoxy-N-methylpropaneamide
4-flourophenylmagnesium bromide
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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In tetrahydrofuran; toluene at 30 - 32℃; for 2.5h; Solvent; Temperature; | 75.7% |
(3R,4S)-4-(4-Benzyloxy-phenyl)-1-(4-fluoro-phenyl)-3-[(E)-3-(4-fluoro-phenyl)-3-oxo-propenyl]-azetidin-2-one
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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With Wilkinson's catalyst; hydrogen In dichloromethane under 3102.89 Torr; for 18h; Hydrogenation; | 71% |
4-flourophenylmagnesium bromide
3-((3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-(benzyloxy)phenyl)azetidin-3-yl)propionic acid chloride
(3R,4S)-4-[4-(benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
Conditions | Yield |
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Stage #1: 4-flourophenylmagnesium bromide With zinc(II) chloride In tetrahydrofuran at 4℃; Stage #2: 3-((3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-(benzyloxy)phenyl)azetidin-3-yl)propionic acid chloride; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 0℃; for 4.5h; | 37% |
With zinc(II) chloride; palladium diacetate In toluene at 0 - 20℃; for 2h; |
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The (3R,4S)-4-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one , with the CAS register number 190595-65-4, has other names as E6:synthesis of trans-1-(4-fluorophenyl)-3-[3-oxo-3-(4-fluorophenyl)propyl .
The physical properties of this kind of chemical are as the following: (1)ACD/BCF (pH 5.5): 25455 ; (2)ACD/BCF (pH 7.4): 25455 ; (3)ACD/KOC (pH 5.5): 49573 ; (4)ACD/KOC (pH 7.4): 49573 ; (5)#H bond acceptors: 4 ; (6)#Freely Rotating Bonds: 9 ; (7)Polar Surface Area: 46.61 ; (8)Index of Refraction: 1.61 ; (9)Molar Refractivity: 136.5 cm3 ; (10)Molar Volume: 393.523 cm3 ; (11)Polarizability: 54.113×10-24 cm3 ; (12)Surface Tension: 49.155 dyne/cm ; (13)Density: 1.264 g/cm3 ; (14)Flash Point: 381.255 °C ; (15)Enthalpy of Vaporization: 103.394 kJ/mol ; (16)Boiling Point: 706.794 °C at 760 mmHg.
This is a kind of white crystal and it is widely used in the pharmaceutic intermediates. And its product category are various, for example, the ezetimibe intermediates.
In addition, you could refer to the following data to get the molecular structure:
SMILES:c1ccc(cc1)COc2ccc(cc2)C3C(C(=O)N3c4ccc(cc4)F)CCC(=O)c5ccc(cc5)F
InChI:InChI=1/C31H25F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28,30H,18-20H2/t28-,30-/m1/s1
InChIKey:BVYNXBNCXPJQCW-PQHLKRTFBD
As for its market information, there are many suppliers in China, such as Ningbo Hi-Tech Biochemicals Co., Ltd. and Yancheng Henz Chemical Co., Ltd.