CAS No.134395-00-9,Atorvastatin tert-Butyl Ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	134395-00-9
Name:	Atorvastatin tert-Butyl Ester
Article Data:	38

Formula:	C₃₇H₄₃FN₂O₅
Molecular Weight:	614.757
Synonyms:	1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, [R-(R,R)]-;(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid tert-butyl ester;
Density:	1.16
Melting Point:	66-68ºC
Boiling Point:	721.0±60.0 °C(Predicted)
PSA:	100.79000
LogP:	7.64370

Synthetic route

: 125971-95-1
tert-butyl (4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
With hydrogenchloride; water In acetonitrile for 13h; Product distribution / selectivity;	98.9%
With hydrogenchloride In methanol; water at 50 - 55℃;	98%
With hydrogenchloride In methanol; water at 0 - 30℃; Industrial scale;	96.7%

: 124401-38-3
4-methyl-3-oxo-N-phenylpentanamide

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: β-alanine; glacial acetic acid / hexane / Heating 2: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 3: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 4: HCl / tetrahydrofuran; H2O / 20 °C View Scheme

: 100-52-7
benzaldehyde

HI, I2: HI, I2

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: β-alanine; glacial acetic acid / hexane / Heating 2: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 3: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 4: HCl / tetrahydrofuran; H2O / 20 °C View Scheme

: 125971-57-5
4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 2: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 3: HCl / tetrahydrofuran; H2O / 20 °C View Scheme

: 125971-96-2
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 2: HCl / tetrahydrofuran; H2O / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating 2: aq. HCl / methanol View Scheme
Multi-step reaction with 2 steps 1.1: cyclohexane / 0.5 h / 20 °C / Inert atmosphere; Large scale 1.2: Reflux; Large scale 2.1: hydrogenchloride / acetonitrile; water / 1.5 h / 20 °C / Large scale View Scheme
Multi-step reaction with 2 steps 1: Trimethylacetic acid / toluene / 1 h / 105 - 110 °C / Industrial scale 2: hydrogenchloride / methanol; water / 0 - 30 °C / Industrial scale View Scheme

: 62-53-3
aniline

Wang resin-bound styrene 4: Wang resin-bound styrene 4

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 96 percent / toluene / Heating 2: β-alanine; glacial acetic acid / hexane / Heating 3: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 4: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 5: HCl / tetrahydrofuran; H2O / 20 °C View Scheme

: isobutyryl Meldrum's acid

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 96 percent / toluene / Heating 2: β-alanine; glacial acetic acid / hexane / Heating 3: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 4: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 5: HCl / tetrahydrofuran; H2O / 20 °C View Scheme

: 459-57-4
4-fluorobenzaldehyde

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 2) NEt3 / 1) ethyl thiazolium catalyst / or with methyl thiazolium catalyst; 1) EtOH 2: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating 3: aq. HCl / methanol View Scheme

: 125971-86-0, 125995-13-3
tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating 2: aq. HCl / methanol View Scheme
Multi-step reaction with 2 steps 1: Trimethylacetic acid / tetrahydrofuran; hexane; toluene / 30 h / 110 °C / Inert atmosphere 2: hydrogenchloride / tetrahydrofuran; methanol / 0.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: Acidic conditions 2: hydrogenchloride; methanol View Scheme

: 125971-94-0
2-((4R, 6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid tert-butyl ester

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 95 percent / H2, ammonia / Molybdenum doped Raney nickel / methanol / 2585.7 Torr 2: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating 3: aq. HCl / methanol View Scheme
Multi-step reaction with 3 steps 1: hydrogen; nickel; ammonia / methanol 2: Acidic conditions 3: hydrogenchloride; methanol View Scheme
Multi-step reaction with 3 steps 1: hydrogen; ammonia / cyclohexane; water / 30 - 40 °C / 3750.38 Torr / Autoclave 2: Trimethylacetic acid; diisopropylamine; tetra(n-butyl)ammonium hydrogensulfate / 40 h / 78 - 85 °C 3: hydrogenchloride; water / methanol / 25 - 30 °C View Scheme

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Chemistry

Synonyms: 7-[2-(4-Fluoro-phenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5- dihydroxy-heptanoic Acid tert-Butyl Ester ; Atorvastatin tert-Butyl Ester ; (R,dR)-2-(4-Fluorophenyl)-,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid 1,1-Dimethylethyl Ester
Product Name: Atorvastatin tert-Butyl Ester
CAS: 134395-00-9
Melting point: 66-68°C
Empirical Formula:: C₃₇H₄₃FN₂O₅Product Categories: Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals

Specification

Atorvastatin tert-Butyl Ester (CAS NO.134395-00-9) is an off-white to pale yellow solid, it is an impurity arising in the synthesis of Atorvastatin.