2-tert-Butyl-1,3-diisopropylisourea

Base Information

• Chemical Name: 2-tert-Butyl-1,3-diisopropylisourea
• CAS No.: 71432-55-8
• Molecular Formula: C11H24N2O
• Molecular Weight: 200.324
• Hs Code.: 2925290090
• European Community (EC) Number: 846-712-2
• DSSTox Substance ID: DTXSID70453004
• Nikkaji Number: J1.823.428I
• Mol file: 71432-55-8.mol

Synonyms:Carbamimidic acid,N,N'-bis(1-methylethyl)-, 1,1-dimethylethyl ester;2-tert-Butyl-1,3-diisopropylpseudourea;N,N'-Diisopropyl-O-tert-butylisourea;O-tert-Butyl-N,N'-diisopropylisourea;1-[(2-Methylpropan-2-yl)oxy]-N,N'-dipropan-2-yl-methanimidamide;AKOS005145554;CID11041782;TX-010259;

Chemical Property of 2-tert-Butyl-1,3-diisopropylisourea

Chemical Property:

• Refractive Index: 1.4240-1.4280
• Boiling Point: 299.396 °C at 760 mmHg
• PKA: 9.54±0.50(Predicted)
• Flash Point: 134.87 °C
• PSA: 33.62000
• Density: 0.891 g/cm³
• LogP: 2.95480
• Storage Temp.: 0-10°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 200.188863393
• Heavy Atom Count: 14
• Complexity: 190

Purity/Quality:

98% ^*data from raw suppliers

2-tert-Butyl-1,3-diisopropylisourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=NC(C)C)OC(C)(C)C
• Uses: 2-tert-Butyl-1,3-diisopropylisourea is a useful synthetic intermediate in the synthesis of 5-Oxo Atorvastatin tert-Butyl Ester (O847160) which is a Boc-protected derivative of Atorvastatin. 2-tert-Butyl-1,3-diisopropylisourea is also used as a reagent in the total synthesis of Citrafungin A which is an antifungal natural product.

Technology Process of 2-tert-Butyl-1,3-diisopropylisourea

There total 1 articles about 2-tert-Butyl-1,3-diisopropylisourea 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:

4-vinylpyridine (100-43-6,329041-72-7) + 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran (96042-30-7) + tert-butyl alcohol (75-65-0) → 2-tert-butyl-1,3-diisopropylisourea (71432-55-8)

Guidance literature:

Reference yield: 98.0%

2-tert-butyl-1,3-diisopropylisourea (71432-55-8) + Boc-Lys(Z)-OH (2389-45-9) → N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine 1,1-dimethylethyl ester (135727-85-4)

Guidance literature:

Boc-Lys(Z)-OH; With Dess-Martin periodane; In dichloromethane; at 0 ℃; for 27h; Inert atmosphere;

2-tert-butyl-1,3-diisopropylisourea; In dichloromethane; at 20 ℃; for 26h; Inert atmosphere;

DOI:10.1021/ol500333t

Reference yield: 93.0%

2-tert-butyl-1,3-diisopropylisourea (71432-55-8) + 3-(3-bromophenyl)-2-[(3R)-1-tert-butoxycarbonylpyrrolidin-3-yl]-2-methyl-propanoic acid → tert-butyl (3R)-3-[1-[(3-bromophenyl)methyl]-2-tert-butoxy-1-methyl-2-oxo-ethyl]pyrrolidine-1-carboxylate

Guidance literature:

In 2-methyltetrahydrofuran; at 55 ℃;

upstream raw materials:

4-vinylpyridine

4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran

tert-butyl alcohol

Downstream raw materials:

(+)-tert-butyl D-lactate

tert-butyl (2S)-2-amino-3-hydroxypropanoate

3,4-di-t-butoxynitrobenzene

N-tert-butoxycarbonyl-L-aspartic acid β-benzyl α-tert-butyl diester

Refernces

• 1、 -. "Radioactively Labeled Substance". . . Retrieved 2012/03/27.