CAS No.125971-95-1,tert-Butyl (4R,6R)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	125971-95-1
Name:	tert-Butyl (4R,6R)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Article Data:	45

Formula:	C₄₀H₄₇FN₂O₅
Molecular Weight:	654.822
Synonyms:	1,3-Dioxane-4-aceticacid,6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-,1,1-dimethylethyl ester, (4R-cis)-;(4R-cis)-1,1-dimethylethyl-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate(L-1);1,3-Dioxane-4-aceticacid,6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-,1,1-dimethylethyl ester, (4R,6R)-;
EINECS:	258-925-2
Density:	1.15 g/cm³
Melting Point:	144-148 °C
Boiling Point:	678.035 °C at 760 mmHg
Flash Point:	363.863 °C
PSA:	78.79000
LogP:	9.44200

Synthetic route

: C40H45FN2O5

: 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

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen	97%

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

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

: 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

Conditions

Conditions	Yield
With Trimethylacetic acid In toluene at 105 - 110℃; for 1h; Industrial scale;	96.5%
With tetra(n-butyl)ammonium hydrogensulfate; diisopropylamine; Trimethylacetic acid at 78 - 85℃; for 40h; Paal-Knorr Pyrrole Synthesis;	82.3%
With Trimethylacetic acid In tetrahydrofuran; n-heptane; toluene Heating;	75%

: 1331869-19-2
C26H22FNO3

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

: 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

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene; Trimethylacetic acid In cyclohexane at 80 - 84℃; for 25h; Concentration; Reagent/catalyst; Paal-Knorr Pyrrole Synthesis; Dean-Stark; Reflux;	79%
With Trimethylacetic acid In tetrahydrofuran; hexane; toluene at 110℃; for 30h; Paal-Knorr pyrrole synthesis; Inert atmosphere;

: 1173184-80-9
tert-butyl 2-((4R,6S)-6-(2-iodoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

: 5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxylic acid phenylamide

: 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

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate In acetonitrile Reflux;	65%

: t-butyl 2-((4R,6R)-6-(2-(2-isopropyl-4-phenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

: 460-00-4
1-Bromo-4-fluorobenzene

: 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

Conditions

Conditions	Yield
With potassium acetate; palladium diacetate at 150℃; for 15h; Heck Reaction; Inert atmosphere;	44%

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

: 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

Conditions

Yield

Multi-step reaction with 3 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
View Scheme

Multi-step reaction with 3 steps
1.1: L-proline / Inert atmosphere
2.1: 3,4-dimethyl-5-(2-hydroxyethyl)thiazolium iodide; potassium phosphate / acetonitrile / 16 h / 120 °C / Inert atmosphere; Glovebox; Schlenk technique; Sealed tube
2.2: 4 h / 120 °C / Inert atmosphere; Gas phase; Schlenk technique; Sealed tube
3.1: potassium acetate; palladium diacetate / 15 h / 150 °C / Inert atmosphere
View Scheme

: 100-52-7
benzaldehyde

HI, I2: HI, I2

: 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

Conditions

Conditions	Yield
Multi-step reaction with 3 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 View Scheme

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

: 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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 2: pivalic acid / tetrahydrofuran; toluene; heptane / Heating View Scheme
Multi-step reaction with 2 steps 1.1: 3,4-dimethyl-5-(2-hydroxyethyl)thiazolium iodide; potassium phosphate / acetonitrile / 16 h / 120 °C / Inert atmosphere; Glovebox; Schlenk technique; Sealed tube 1.2: 4 h / 120 °C / Inert atmosphere; Gas phase; Schlenk technique; Sealed tube 2.1: potassium acetate; palladium diacetate / 15 h / 150 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine / Reflux 2: Trimethylacetic acid / toluene; hexane; tetrahydrofuran / Reflux View Scheme

: 62-53-3
aniline

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

: 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

Conditions

Conditions	Yield
Multi-step reaction with 4 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 View Scheme

: isobutyryl Meldrum's acid

: 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

Conditions

Conditions	Yield
Multi-step reaction with 4 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 View Scheme

Raw Materials

67-63-0

100-52-7

459-57-4

Downstream Products

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Chemistry

The Molecular Structure of tert-Butyl (4R,6R)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CAS NO.125971-95-1):

Empirical Formula: C₄₀H₄₇FN₂O₅
Molecular Weight: 654.81
Appearance: White Solid
Product Categories: (intermediate of atorvastatin);Chiral Reagents;Intermediates;Intermediates & Fine Chemicals;Pharmaceuticals;Asymmetric Synthesis;Chiral Building Blocks;Complex Molecules
Nominal Mass: 654 Da
Average Mass: 654.81 Da
Monoisotopic Mass: 654.346901 Da
Index of Refraction: 1.569
Molar Refractivity: 186.677 cm³
Molar Volume: 569.569 cm³
Surface Tension: 39.163 dyne/cm
Density: 1.15 g/cm³
Flash Point: 363.863 °C
Enthalpy of Vaporization: 99.525 kJ/mol
Boiling Point: 678.035 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Melting point: 144-148 °C

Uses

Safety Profile

WGK Germany: 3

Specification

tert-Butyl (4R,6R)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CAS NO.125971-95-1) is also called as (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-Dioxane-4-acetic acid 1,1-dimethylethyl ester .