tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Base Information

• Chemical Name: tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• CAS No.: 163217-68-3
• Molecular Formula: C47H53FN2O6
• Molecular Weight: 760.946
• DSSTox Substance ID: DTXSID50442310
• Wikidata: Q82259517
• Mol file: 163217-68-3.mol

Synonyms:163217-68-3;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;CID 10605160;4-Benzyloxy Atorvastatin Acetonide tert-Butyl Ester;1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-;(6-{2-[3-(4-Benzyloxy-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert;SCHEMBL23636480;DTXSID50442310;LKMXIMMZUBCVBP-LJEWAXOPSA-N;AKOS030241918;tert-Butyl [(4R,6R)-6-{2-[3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Chemical Property of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 152 - 156°C
• Boiling Point: 767.378oC at 760 mmHg
• PKA: 12.98±0.70(Predicted)
• Flash Point: 417.895oC
• PSA: 88.02000
• Density: 1.154g/cm3
• LogP: 11.02100
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly, Sonicated)
• XLogP3: 9.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 760.38876558
• Heavy Atom Count: 56
• Complexity: 1230

Purity/Quality:

99% ^*data from raw suppliers

4-BenzyloxyAtorvastatinAcetonidetert-ButylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)OCC6=CC=CC=C6
• Isomeric SMILES: CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)OCC6=CC=CC=C6
• Uses: A intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hyper An intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-ch olesterol and triglycerides in patients with hypercholesterolemia.

Technology Process of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

There total 5 articles about tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 49.15%

tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (125971-86-0,125995-13-3) + N-(4-(benzyloxy)phenyl)-2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxopentanamide (163217-67-2) → tert-butyl 2-((4R,6R)-6-(2-(3-((4-(benzyloxy)phenyl)carbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate (163217-68-3)

Guidance literature:

With Trimethylacetic acid; In toluene; at 100 ℃; for 18h; Inert atmosphere;

Reference yield:

N-(4-(benzyloxy)phenyl)-4-methyl-3-oxopentanamide (265989-30-8) → tert-butyl 2-((4R,6R)-6-(2-(3-((4-(benzyloxy)phenyl)carbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate (163217-68-3)

Guidance literature:

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

With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; acetic acid; triethylamine; 3-amino propanoic acid; Trimethylacetic acid; In tetrahydrofuran; ethanol; hexane; n-heptane; toluene; 1: Condensation / 2: Addition / 3: Cycloaddition;

DOI:10.1002/(SICI)1099-1344(20000315)43:3<261::AID-JLCR312>3.0.CO;2-T

Reference yield:

2-benzylidene-N-(4-(benzyloxy)phenyl)-4-methyl-3-oxopentanamide (163217-66-1) → tert-butyl 2-((4R,6R)-6-(2-(3-((4-(benzyloxy)phenyl)carbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate (163217-68-3)

Guidance literature:

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

With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine; Trimethylacetic acid; In tetrahydrofuran; ethanol; n-heptane; toluene; 1: Addition / 2: Cycloaddition;

DOI:10.1002/(SICI)1099-1344(20000315)43:3<261::AID-JLCR312>3.0.CO;2-T

upstream raw materials:

tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

N-(4-(benzyloxy)phenyl)-2-(2-(4-fluorophenyl)-2-oxo-1-phenylethyl)-4-methyl-3-oxopentanamide

N-(4-(benzyloxy)phenyl)-4-methyl-3-oxopentanamide

2-benzylidene-N-(4-(benzyloxy)phenyl)-4-methyl-3-oxopentanamide

Downstream raw materials:

tert-butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-4-((4-hydroxyphenyl)carbamoyl)-5-isopropyl-3-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

p-Hydroxyatorvastatin

p-Hydroxyatorvastatin lactone

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