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Name |
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide |
EINECS | 425-850-3 |
CAS No. | 125971-96-2 | Density | 1.212 g/cm3 |
PSA | 63.24000 | LogP | 5.34520 |
Solubility | N/A | Melting Point |
196-198 °C |
Formula | C26H24FNO3 | Boiling Point | 631.4 °C at 760 mmHg |
Molecular Weight | 417.48 | Flash Point | 335.6 °C |
Transport Information | N/A | Appearance | white to off-white solid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoicacid phenylamide; |
Article Data | 22 |
3-phenylpropynoic acid phenylamide
4-fluorobenzaldehyde
isobutyraldehyde
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With copper(II) hexafluoroantimonate; C32H44Cl2N4O6Pd In tetrahydrofuran at 50 - 60℃; for 24h; Solvent; Reagent/catalyst; Inert atmosphere; | 87.5% |
2-chloro-1-(4-fluorophenyl)-2-phenylethan-1-one
4-methyl-3-oxo-N-phenylpentanamide
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With potassium carbonate In acetone at 25 - 60℃; Reflux; | 74% |
2-bromo-1-(4-fluorophenyl)-2-phenylethan-1-one
4-methyl-3-oxo-N-phenylpentanamide
A
1-(4-fluorophenyl)-2-phenylethanone
B
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With potassium carbonate In acetone at 20℃; for 5h; Reagent/catalyst; Time; Darkness; | A n/a B 80% |
4-methyl-3-oxo-N-phenylpentanamide
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With potassium carbonate In isopropyl alcohol at 10 - 45℃; Product distribution / selectivity; | 73% |
Multi-step reaction with 2 steps 1: β-alanine; glacial acetic acid / hexane / Heating 2: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating View Scheme | |
Multi-step reaction with 2 steps 1.1: acetic acid; 4-amino-phenol / hexane / 24 h / Reflux 2.1: triethylamine; 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide / neat (no solvent) / 16 h / 75 °C / Inert atmosphere 2.2: 4 h / 25 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 2 steps 1: glycine; acetic acid / n-heptane / 8 h / Inert atmosphere; Reflux 2: 10 h / 20 °C / Inert atmosphere View Scheme |
4-fluorobenzaldehyde
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With triethylamine; 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide In tetrahydrofuran at 60 - 70℃; for 16 - 24h; Stetter reaction; |
4-fluorobenzaldehyde
4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
Stage #1: 4-fluorobenzaldehyde; 4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine In neat (no solvent) at 75℃; for 16h; Inert atmosphere; Stage #2: With isopropyl alcohol at 25℃; for 4h; Inert atmosphere; | 85% |
With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine In ethanol Addition; Heating; | |
at 20℃; for 10h; Inert atmosphere; | 33 g |
With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine Stetter 1,4-Dicarbonyl Synthesis; Reflux; |
2-bromo-4-methyl-3-oxo-pentanoic acid phenylamide
1-(4-fluorophenyl)-2-phenylethanone
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -25 - -10℃; for 0.5h; Stage #2: 1-(4-fluorophenyl)-2-phenylethanone In tetrahydrofuran; hexane at -78 - -60℃; for 1h; Stage #3: 2-bromo-4-methyl-3-oxo-pentanoic acid phenylamide In tetrahydrofuran; hexane at -78 - 15℃; for 1.5h; | 85% |
Stage #1: 1-(4-fluorophenyl)-2-phenylethanone With sodium carbonate In N,N-dimethyl-formamide for 0.25h; Stage #2: 2-bromo-4-methyl-3-oxo-pentanoic acid phenylamide In N,N-dimethyl-formamide at 90℃; for 23h; Product distribution / selectivity; | |
Stage #1: 1-(4-fluorophenyl)-2-phenylethanone With sodium carbonate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 0.5h; Stage #2: 2-bromo-4-methyl-3-oxo-pentanoic acid phenylamide In N,N-dimethyl-formamide at 20 - 95℃; for 29.17h; Product distribution / selectivity; |
2-bromo-1-(4-fluorophenyl)-2-phenylethan-1-one
4-methyl-3-oxo-N-phenylpentanamide
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With potassium carbonate In acetone for 2h; Reflux; | 78% |
With potassium carbonate In acetone at 18.5 - 26℃; Product distribution / selectivity; | 77.7% |
With potassium carbonate In acetone at 18 - 26℃; | 74% |
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate; water; mercury(II) oxide In tetrahydrofuran for 0.5h; | 49% |
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
Conditions | Yield |
---|---|
With water; copper(II) oxide; copper dichloride In acetone for 1h; Heating / reflux; | 54% |
Molecule structure of 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CAS NO.125971-96-2):
Molecular Weight: 417.4721 g/mol
Molecular Formula: C26H24FNO3
Density: 1.212 g/cm3
Melting Point: 196-198 °C
Boiling Point: 631.378 °C at 760 mmHg
Flash Point: 335.645 °C
Index of Refraction: 1.599
Molar Refractivity: 117.719 cm3
Molar Volume: 344.504 cm3
Surface Tension: 48.304 dyne/cm
Enthalpy of Vaporization: 93.37 kJ/mol
InChI: InChI=1/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)
InChIKey: SNPBHOICIJUUFB-UHFFFAOYAO
Product Categories: Chemical intermediate for Atorvastatin Calcium; INTERMEDIATESOFATORVASTATIN; (intermediate of atorvastatin); Aromatices; Intermediates & Fine Chemicals; Pharmaceuticals
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CAS NO.125971-96-2) is used as an atorvastatin intermediate. Atorvastatin is a selective, competitive HMG-CoA reductase inhibitor. The only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CAS NO.125971-96-2) is also named as 4-Fluoro-alpha-(2-methyl-1-oxopropyl)-gamma-oxo-N,beta-diphenylbenzenebutanamide ; benzenebutanamide, 4-fluoro-alpha-(2-methyl-1-oxopropyl)-gamma-oxo-N,beta-diphenyl- ; 4-Fluoro-Alpha-(2-Methyl-1-Oxopropyl)-Gamma-Oxo-N,Beta-Diphenylbenzene Butaneamide . 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide (CAS NO.125971-96-2) is white to off-white solid.