tert-butyl N-(2-cyanoethyl)carbamate

Base Information

• Chemical Name: tert-butyl N-(2-cyanoethyl)carbamate
• CAS No.: 53588-95-7
• Molecular Formula: C8H14 N2 O2
• Molecular Weight: 170.211
• Hs Code.: 2926909090
• European Community (EC) Number: 640-332-9
• DSSTox Substance ID: DTXSID70370868
• Nikkaji Number: J1.190.354A
• Wikidata: Q82158026
• Mol file: 53588-95-7.mol

Synonyms:53588-95-7;tert-butyl N-(2-cyanoethyl)carbamate;N-Boc-2-Cyano-ethylamine;tert-Butyl (2-cyanoethyl)carbamate;tert-Butyl(2-cyanoethyl)carbamate;(2-Cyano-ethyl)-carbamic acid tert-butyl ester;SCHEMBL1304101;Carbamic acid, (2-cyanoethyl)-, 1,1-dimethylethyl ester;DTXSID70370868;NORLFIHQJFOIGS-UHFFFAOYSA-N;t-Butyl N-(2-cyanoethyl)carbamate;MFCD02180880;AKOS000280559;3-Aminopropanenitrile, N-BOC protected;AS-37035;1,1-dimethylethyl (2-cyanoethyl)carbamate;TERT-BUTYLN-(2-CYANOETHYL)CARBAMATE;CS-0171919;EN300-74733;A914481;Z336080194

Chemical Property of tert-butyl N-(2-cyanoethyl)carbamate

Chemical Property:

• Vapor Pressure: 0.00102mmHg at 25°C
• Melting Point: 40-42 °C
• Boiling Point: 302°Cat760mmHg
• PKA: 11.76±0.46(Predicted)
• Flash Point: 136.5°C
• PSA: 62.12000
• Density: 1.023g/cm³
• LogP: 1.81568
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 170.105527694
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

97% ^*data from raw suppliers

tert-ButylN-(2-Cyanoethyl)carbamate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCCC#N

Technology Process of tert-butyl N-(2-cyanoethyl)carbamate

There total 16 articles about tert-butyl N-(2-cyanoethyl)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: 100.0%

2-cyanoethylamine (151-18-8,60585-38-8) + di-tert-butyl dicarbonate (24424-99-5) → 3-<(tert-butoxycarbonyl)amino>propionitrile (53588-95-7)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; Cooling with ice;

Reference yield: 96.0%

di-tert-butyl dicarbonate (24424-99-5) + β-aminopropionitrile monofumarate salt (2079-89-2,1119-28-4) → 3-<(tert-butoxycarbonyl)amino>propionitrile (53588-95-7)

Guidance literature:

With triethylamine; In dichloromethane; for 12h; Heating;

DOI:10.1002/jhet.5570210310

Reference yield: 93.0%

(2-carbamoyl-ethyl)-carbamic acid tert-butyl ester (65983-35-9) → 3-<(tert-butoxycarbonyl)amino>propionitrile (53588-95-7)

Guidance literature:

With triethylamine; trifluoroacetic anhydride; In tetrahydrofuran; for 1h; 0 deg C to room temp.,;

DOI:10.1055/s-1988-27538

upstream raw materials:

3-cyanopropanoic acid

tert-butyl alcohol

di-tert-butyl dicarbonate

β-aminopropionitrile monofumarate salt

Downstream raw materials:

C₁₇H₂₁N₅O₂

methyl 3-aminopropanoate hydrochloride

tert-butyl 2,4-dioxopiperidine-1-carboxylate

3-(tert-butyloxycarbonylamino)propionic acid