(4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

Base Information

• Chemical Name: (4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate
• CAS No.: 947586-93-8
• Molecular Formula: C14H26NO4-
• Molecular Weight: 273.373
• DSSTox Substance ID: DTXSID10595351
• Mol file: 947586-93-8.mol

Synonyms:947586-93-8;(4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate;tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-Butyl 2-((4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate;SCHEMBL9365286;DTXSID10595351;DB-257797;Rel-tert-butyl 2-((4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate;tert-Butyl [(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;125971-86-0

Chemical Property of (4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

Chemical Property:

• Boiling Point: 339.8±17.0 °C(Predicted)
• PKA: 9.80±0.10(Predicted)
• PSA: 70.78000
• Density: 0.992±0.06 g/cm3(Predicted)
• LogP: 2.67750
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 273.19400834
• Heavy Atom Count: 19
• Complexity: 309

Purity/Quality:

NLT 98% ^*data from raw suppliers

(4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN)C
• Isomeric SMILES: CC1(O[C@H](C[C@H](O1)CC(=O)OC(C)(C)C)CCN)C

Technology Process of (4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

There total 1 articles about (4S,cis)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-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:

tert-butyl (4S,6S)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate (196085-85-5,196085-84-4) → tert-butyl (4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate (947586-93-8)

Guidance literature:

With ammonia; hydrogen; In methanol; at 40 ℃; for 5h; under 6075.61 Torr;

DOI:10.1135/cccc20080229

Reference yield: 74.0%

2-[2-(4-fluorophenyl)-2-oxo-1-phenyl-ethyl]-4-methyl-3-oxo-pentanoic acid benzyl ester (805242-34-6) + tert-butyl (4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate (947586-93-8) → C41H48FNO6

Guidance literature:

With Trimethylacetic acid; In tetrahydrofuran; n-heptane; toluene; for 22 - 25h;

Reference yield: 23.0%

2-[2-(fluorophenyl)-2-oxo-1-phenyl-ethyl]-4-methyl-3-oxo-pentanoic acid (3-acetylphenyl)-amide + tert-butyl (4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate (947586-93-8) → (6-{2-[3(3-acetylphenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]dioxan-4-yl)-acetic acid tert-butyl ester

Guidance literature:

With Trimethylacetic acid; In tetrahydrofuran; n-heptane; toluene; Heating / reflux;

upstream raw materials:

tert-butyl (4S,6S)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Downstream raw materials:

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