4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate

Base Information

• Chemical Name: 4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate
• CAS No.: 219509-79-2
• Molecular Formula: C11H20 N2 O4
• Molecular Weight: 244.291
• DSSTox Substance ID: DTXSID00699776
• Wikidata: Q82630803
• Mol file: 219509-79-2.mol

Synonyms:DTXSID00699776;4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate

Chemical Property of 4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate

Chemical Property:

• PSA: 59.08000
• LogP: 1.18130
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.14230712
• Heavy Atom Count: 17
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

1-tert-Butyl 4-methyl piperazine-1,4-dicarboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC[N+](CC1)(C)C(=O)[O-]

Technology Process of 4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate

There total 2 articles about 4-(tert-Butoxycarbonyl)-1-methylpiperazin-1-ium-1-carboxylate 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: 62.0%

methanol (67-56-1) + 4-(tert-butoxycarbonyl)piperazine-1-carboxylic acid → 1-(tert-butyl) 4-methyl piperazine-1,4-dicarboxylate (219509-79-2)

Guidance literature:

4-(tert-butoxycarbonyl)piperazine-1-carboxylic acid; With triethylamine; 1,1'-carbonyldiimidazole; In N,N-dimethyl-formamide; at 25 - 60 ℃; for 0.5h;

methanol; In N,N-dimethyl-formamide; at 60 ℃; for 21h;

Reference yield:

methyl chloroformate (79-22-1) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 1-(tert-butyl) 4-methyl piperazine-1,4-dicarboxylate (219509-79-2)

Guidance literature:

1-t-Butoxycarbonylpiperazine; With dmap; N-ethyl-N,N-diisopropylamine; In dichloromethane;

methyl chloroformate;

DOI:10.1016/S0960-894X(02)00688-1

Reference yield: 99.0%

1-(tert-butyl) 4-methyl piperazine-1,4-dicarboxylate (219509-79-2) → methyl piperazine-1,3-carboxylate hydrochloride (873697-75-7)

Guidance literature:

With hydrogenchloride; In dichloromethane; ethyl acetate; at 20 ℃; for 1h;

upstream raw materials:

methyl chloroformate

1-t-Butoxycarbonylpiperazine

methanol

Downstream raw materials:

1-t-Butoxycarbonylpiperazine

methyl piperazine-1-carboxylate

C₃₈H₄₂N₆O₁₀

C₁₇H₂₃ClN₂O₄

Refernces

• 1、 -. "Aromatic heterocyclic derivatives and applications of aromatic heterocyclic derivatives in medicines". Paragraph 0619; 0620. . Retrieved 2016/10/09.
• 2、 Velavan,Sumathi,Balasubramanian. "Unsymmetrical tetrasubstituted ureas from tertiary carbamoylimidazole: Activation by AlMe3". supporting information; experimental part. p. 6420 - 6431. Retrieved 2012/09/05.