(6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

Base Information

• Chemical Name: (6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester
• CAS No.: 265989-42-2
• Molecular Formula: C40H42D5FN2O6
• Molecular Weight: 675.84019209
• DSSTox Substance ID: DTXSID80442621
• Wikidata: Q82259997
• Mol file: 265989-42-2.mol

Synonyms:265989-42-2;(6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester;2-Hydroxy Atorvastatin-D5 Acetonide tert-Butyl Ester;Tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-(phenyl-d5)-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- (9CI);DTXSID80442621;OZJAGODXZFIYDA-REWGUOJHSA-N;AKOS030243250;CS-T-54902;J-016491;(6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl )-acetic Acid, tert-Butyl Ester

Chemical Property of (6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

Chemical Property:

• PSA: 102.51000
• LogP: 9.45860
• Solubility.: Acetone, Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 675.37319912
• Heavy Atom Count: 49
• Complexity: 1080

Purity/Quality:

95% ^*data from raw suppliers

2-HydroxyAtorvastatin-d5Acetonidetert-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=CC=C5O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3O)C(C)C)CC[C@@H]4C[C@@H](OC(O4)(C)C)CC(=O)OC(C)(C)C)C5=CC=C(C=C5)F)[2H])[2H]
• Uses: A deuterated 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 hypercholesterolemia.

Technology Process of (6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

There total 6 articles about (6-{2-[2-(4-Fluoro-phenyl)-4-(2-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester 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: 81.0%

C47H48(2)H5FN2O6 (265989-41-1) → C40H42(2)H5FN2O6 (265989-42-2)

Guidance literature:

With hydrogen; acetic acid; palladium on activated charcoal; In ethyl acetate;

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

Reference yield:

2-benzyloxynitrobenzene (4560-41-2) → C40H42(2)H5FN2O6 (265989-42-2)

Guidance literature:

Multi-step reaction with 6 steps

1: 67 percent / sodium dithionite / methanol

2: 76 percent / toluene / Heating

3: β-alanine; glacial acetic acid / hexane / Heating

4: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating

5: pivalic acid / tetrahydrofuran; toluene; heptane / Heating

6: 81 percent / hydrogen; acetic acid / palladium on carbon / ethyl acetate

With sodium dithionite; hydrogen; 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; acetic acid; triethylamine; 3-amino propanoic acid; Trimethylacetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; hexane; n-heptane; ethyl acetate; toluene; 1: Reduction / 2: Acylation / 3: Condensation / 4: Addition / 5: Cycloaddition / 6: Hydrogenolysis;

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

Reference yield:

o-(benzyloxy)aniline (20012-63-9) → C40H42(2)H5FN2O6 (265989-42-2)

Guidance literature:

Multi-step reaction with 5 steps

1: 76 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: 81 percent / hydrogen; acetic acid / palladium on carbon / ethyl acetate

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

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

upstream raw materials:

C₄₇H₄₈⁽²⁾H₅FN₂O₆

o-(benzyloxy)aniline

2-benzyloxynitrobenzene

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

Downstream raw materials:

C₃₃H₂₈⁽²⁾H₅FN₂O₅

C₃₃H₃₀⁽²⁾H₅FN₂O₆

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