tert-Butyl (2-aminoethyl)(ethyl)carbamate

Base Information

• Chemical Name: tert-Butyl (2-aminoethyl)(ethyl)carbamate
• CAS No.: 105628-63-5
• Molecular Formula: C9H20N2O2
• Molecular Weight: 188.27
• Hs Code.: 2924199090
• European Community (EC) Number: 808-860-6
• DSSTox Substance ID: DTXSID30556409
• Wikidata: Q72510748
• Mol file: 105628-63-5.mol

Synonyms:105628-63-5;tert-Butyl (2-aminoethyl)(ethyl)carbamate;N-Boc-N-ethylethylenediamine;(2-AMINO-ETHYL)-ETHYL-CARBAMIC ACID TERT-BUTYL ESTER;tert-butyl 2-aminoethyl(ethyl)carbamate;tert-butyl N-(2-aminoethyl)-N-ethylcarbamate;tert-Butyl 2-aminoethylethylcarbamate;(2-Aminoethyl)ethylcarbamic acid tert-butyl ester;MFCD04114276;2-(N-Boc-N-ethylamino)ethylamine;Carbamic acid, (2-aminoethyl)ethyl-, 1,1-dimethylethyl ester;SCHEMBL1028104;N-(2-aminoethyl)-N-ethylcarbamic acid tert-butyl ester;DTXSID30556409;GCORMRJHUSHORI-UHFFFAOYSA-N;Carbamic acid,N-(2-aminoethyl)-N-ethyl-, 1,1-dimethylethyl ester;AKOS010606790;AB01208;SB30421;tert-butyl (2-aminoethyl)ethylcarbamate;tert-Butyl(2-aminoethyl)(ethyl)carbamate;AS-44396;SY018082;CS-0128597;EN300-64766;A26802;tert-butyl N-(2-azanylethyl)-N-ethyl-carbamate;A801284;J-500633;Z803073922;(2-AMINO-ETHYL)ETHYL-CARBAMIC ACID TERT-BUTYL ESTER;(2-Amino-ethyl)-ethyl-carbamic acid tert-butyl ester, AldrichCPR

Chemical Property of tert-Butyl (2-aminoethyl)(ethyl)carbamate

Chemical Property:

• Appearance/Colour: Protected ethylenediamine, used for ethylenediamine addition
• Vapor Pressure: 0.0184mmHg at 25°C
• Refractive Index: 1.462
• Boiling Point: 253.3 °C at 760 mmHg
• PKA: 9.44±0.10(Predicted)
• Flash Point: 107℃
• PSA: 55.56000
• Density: 0.982 g/cm³
• LogP: 1.90240
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 188.152477885
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99% ^*data from raw suppliers

N-Boc-N-ethylethylenediamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CCN)C(=O)OC(C)(C)C
• Uses: Protected ethylenediamine, used for ethylenediamine addition. tert-Butyl (2-aminoethyl)(ethyl)carbamate used for ethylenediamine addition.

Technology Process of tert-Butyl (2-aminoethyl)(ethyl)carbamate

There total 5 articles about tert-Butyl (2-aminoethyl)(ethyl)carbamate 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: 85.0%

N1-tert-butoxycarbonyl-N1-ethyl-N2-phthalyl-1,2-ethanediamine (152192-97-7) → (2-aminoethyl)(ethyl)carbamic acid tert-butyl ester (105628-63-5)

Guidance literature:

With hydrazine hydrate; In methanol; at 60 ℃; for 4.5h; Reflux;

DOI:10.1080/00304940903077998

Reference yield: 79.0%

thiophenol (108-98-5) → (2-aminoethyl)(ethyl)carbamic acid tert-butyl ester (105628-63-5)

Guidance literature:

With aqueous sodium hydroxide; caesium carbonate; In toluene; acetonitrile;

Reference yield:

N-ethylethane-1,2-diamine (110-72-5) + di-tert-butyl dicarbonate (24424-99-5) → (2-aminoethyl)(ethyl)carbamic acid tert-butyl ester (105628-63-5)

Guidance literature:

N-ethylethane-1,2-diamine; With ethyl trifluoroacetate,; In dichloromethane; at 20 ℃; for 1h; Inert atmosphere;

di-tert-butyl dicarbonate; In dichloromethane; at 20 ℃; for 1.5h; Inert atmosphere;

With potassium carbonate; In methanol; water; for 2h; Reflux; Inert atmosphere;

DOI:10.1021/acs.joc.5b02399

upstream raw materials:

N₁-tert-butoxycarbonyl-N₁-ethyl-N₂-phthalyl-1,2-ethanediamine

di-tert-butyl dicarbonate

tert-butyl N-ethyl-N-(2-hydroxyethyl)carbamate

thiophenol

Downstream raw materials:

tert-butyl ethyl(2-(3-(5-(2-methoxybenzylcarbamoyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzylamino)ethyl)carbamate

N₂-{2-[(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)(methyl)amino]-2-oxoethyl}-N₂-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N₁-{2-[(tert-butoxycarbonyl)(ethyl)amino]ethyl}glycinamide

N₂-{2-[(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)(methyl)amino]-2-oxoethyl}-N₂-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N₁-{2-[(tert-butoxycarbonyl)(ethyl)amino]ethyl}glycinamide

Refernces

Structure-based design of novel Chk1 inhibitors: Insights into hydrogen bonding and protein-ligand affinity

10.1021/jm049022c

The research focuses on the discovery, synthesis, and characterization of novel furanopyrimidine and pyrrolopyrimidine inhibitors targeting the Chk1 kinase, a significant enzyme in cancer cell cycle regulation. The study combines computational modeling with experimental validation to optimize inhibitor design. Reactants used in the synthesis include commercially available starting compounds and aminofuran derivatives, which undergo a series of chemical transformations involving condensation, cyclization, chlorination, and displacement reactions to produce the desired inhibitors. 5,6-Diphenylfurano[2,3-d]pyrimidin-4-ylamine, ethanolamine, N-methylethanolamine, glycine, 2-phenylethanol, (2-aminoethyl)-carbamic acid tert-butyl ester and O-methylethanolamine were used as starting materials. The synthesized compounds are then crystallographically analyzed to determine their binding mode to the Chk1 kinase. Experiments include X-ray crystallography to resolve the protein-inhibitor complex structures, kinetic assays to measure inhibitor potency, and molecular modeling to predict binding modes and optimize compound affinity. The research also explores the impact of hydrogen bonding on protein-ligand interactions and binding affinity through structural and thermodynamic analysis.

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