Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI)

Base Information

• Chemical Name: Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI)
• CAS No.: 675605-47-7
• Molecular Formula: C9H16N2O2
• Molecular Weight: 184.238
• European Community (EC) Number: 872-886-4
• DSSTox Substance ID: DTXSID50580988
• Wikidata: Q82471997
• Mol file: 675605-47-7.mol

Synonyms:675605-47-7;Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI);tert-butyl N-(4-aminobut-2-ynyl)carbamate;TERT-BUTYL N-(4-AMINOBUT-2-YN-1-YL)CARBAMATE;SCHEMBL2143910;DTXSID50580988;AVNMNRILESBVDD-UHFFFAOYSA-N;AKOS030572031;tert-Butyl (4-aminobut-2-yn-1-yl)carbamate;EN300-3008004;(4-Amino-but-2-ynyl)-carbamic acid tert-butyl ester;Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester

Chemical Property of Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI)

Chemical Property:

• PSA: 67.84000
• LogP: 1.37790
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.121177757
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCC#CCN

Technology Process of Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI)

There total 2 articles about Carbamic acid, (4-amino-2-butynyl)-, 1,1-dimethylethyl ester (9CI) 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: 70.0%

di-tert-butyl dicarbonate (24424-99-5) + but-2-yne-1,4-diamine dihydrochloride → (4-amino-but-2-ynyl)-carbamic acid tert-butyl ester (675605-47-7)

Guidance literature:

With triethylamine; In methanol; at 20 ℃; Heating / reflux;

Reference yield: 37.0%

but-2-yne-1,4-diamine (53878-96-9) + di-tert-butyl dicarbonate (24424-99-5) → (4-amino-but-2-ynyl)-carbamic acid tert-butyl ester (675605-47-7)

Guidance literature:

With sodium hydroxide; In methanol; water; pH=10 - 10.5;

DOI:10.1016/S0968-0896(03)00521-2

Reference yield: 72.0%

6,6-bis(4-fluorophenyl)hexanoic acid (667936-71-2) + (4-amino-but-2-ynyl)-carbamic acid tert-butyl ester (675605-47-7) → {4-[6,6-bis-(4-fluoro-phenyl)-hexanoylamino]-but-2-ynyl}-carbamic acid tert-butyl ester (905301-58-8)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; In dichloromethane; at 20 ℃;

upstream raw materials:

but-2-yne-1,4-diamine

di-tert-butyl dicarbonate

Downstream raw materials:

{4-[6,6-bis-(4-fluoro-phenyl)-hexanoylamino]-but-2-ynyl}-carbamic acid tert-butyl ester

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