n-Butyl-2-cyanoacetamide

Base Information

• Chemical Name: n-Butyl-2-cyanoacetamide
• CAS No.: 39581-21-0
• Molecular Formula: C7H12 N2 O
• Molecular Weight: 140.185
• Hs Code.: 2926909090
• NSC Number: 81847
• DSSTox Substance ID: DTXSID80960193
• Nikkaji Number: J2.761.809J
• Wikidata: Q82941275
• ChEMBL ID: CHEMBL3334625
• Mol file: 39581-21-0.mol

Synonyms:n-butyl-2-cyanoacetamide;N-Butyl-2-cyano-acetamide;39581-21-0;N1-butyl-2-cyanoacetamide;NSC81847;NCIOpen2_000718;cyanoacetic acid n butylamide;SCHEMBL319448;CHEMBL3334625;N-Butyl-2-cyanoethanimidic acid;DTXSID80960193;MFCD00277934;NSC-81847;AKOS000202509;BS-16703;PD138937;CS-0152106;FT-0705430;EN300-16969;D70031;Z56840025;F2199-0293

Chemical Property of n-Butyl-2-cyanoacetamide

Chemical Property:

• Vapor Pressure: 0.000233mmHg at 25°C
• Melting Point: 54 °C
• Boiling Point: 325.2°Cat760mmHg
• PKA: 5.70±0.10(Predicted)
• Flash Point: 150.5°C
• PSA: 52.89000
• Density: 0.977g/cm³
• LogP: 1.20728
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 140.094963011
• Heavy Atom Count: 10
• Complexity: 145

Purity/Quality:

99% ^*data from raw suppliers

N-Butyl-2-cyano-acetamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC(=O)CC#N

Technology Process of n-Butyl-2-cyanoacetamide

There total 7 articles about n-Butyl-2-cyanoacetamide 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: 95.0%

N-butylamine (109-73-9,85404-21-3) + ethyl 2-cyanoacetate (105-56-6) → cyanoacetic acid butylamide (39581-21-0)

Guidance literature:

In ethanol; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1039/c8ob00479j

Reference yield: 91.0%

ethyl N-cyanoacetylcarbamate (6629-04-5) + N-butylamine (109-73-9,85404-21-3) → cyanoacetic acid butylamide (39581-21-0)

Guidance literature:

In methanol; at 20 ℃; for 1h;

DOI:10.1039/c0ob00025f

Reference yield: 68.0%

N-butylamine (109-73-9,85404-21-3) + methyl 2-cyanoacetate (105-34-0) → cyanoacetic acid butylamide (39581-21-0)

Guidance literature:

at 20 ℃;

DOI:10.1021/jm5006918

upstream raw materials:

N-butylamine

ethyl 2-cyanoacetate

methyl 2-cyanoacetate

ethyl N-cyanoacetylcarbamate

Downstream raw materials:

(E)-N-butyl-2-cyano-3-(3,4-dichlorophenyl)acrylamide

1-butyl-5-[(4-chlorophenyl)hydrazono]-2,6-dioxo-4-propyl-1,2,5,6-tetrahydropyridine-3-carbonitrile

Refernces

• 1、 Tong, Feng,Linares-Mendez, Iamnica J.,Han, Yi-Fei,Wisner, James A.,Wang, Hong-Bo. "Readily functionalized AAA-DDD triply hydrogen-bonded motifs". . p. 2947 - 2954. Retrieved 2018.
• 2、 Demjén, András,Alf?ldi, Róbert,Angyal, Anikó,Gyuris, Márió,Hackler, László,Szebeni, Gábor J.,W?lfling, János,Puskás, László G.,Kanizsai, Iván. "Synthesis, cytotoxic characterization, and SAR study of imidazo[1,2-b]pyrazole-7-carboxamides". . . Retrieved 2018/07/13.