1-Aminocyclohexanecarbonitrile

Base Information

• Chemical Name: 1-Aminocyclohexanecarbonitrile
• CAS No.: 5496-10-6
• Molecular Formula: C7H12N2
• Molecular Weight: 124.186
• Hs Code.: 2926909090
• European Community (EC) Number: 226-830-5
• UNII: 356LN33RP8
• DSSTox Substance ID: DTXSID6044488
• Nikkaji Number: J70.196C
• Wikidata: Q27256429
• ChEMBL ID: CHEMBL3185775
• Mol file: 5496-10-6.mol

Synonyms:1-Aminocyclohexanecarbonitrile;5496-10-6;1-aminocyclohexane-1-carbonitrile;1-Cyanocyclohexylamine;Cyclohexanecarbonitrile, 1-amino-;1-amino-1-cyanocyclohexane;DTXSID6044488;356LN33RP8;EINECS 226-830-5;1-Amino-cyclohexanecarbonitrile;1-aminocyclohexanecarbonitrile x1HCl;aminocyclohexanenitrile;1-cyano-1-aminocyclohexane;SCHEMBL420103;UNII-356LN33RP8;CHEMBL3185775;DTXCID4024488;Tox21_302194;MFCD01937788;AKOS000198845;AB10038;NCGC00255822-01;CS-10036;LS-56527;CAS-5496-10-6;CS-0168254;FT-0708428;EN300-08665;Q27256429;Z56968513

Chemical Property of 1-Aminocyclohexanecarbonitrile

Chemical Property:

• Vapor Pressure: 0.0481mmHg at 25°C
• Melting Point: 32 °C
• Boiling Point: 236.2°C at 760 mmHg
• PKA: 4.76±0.70(Predicted)
• Flash Point: 96.6°C
• PSA: 49.81000
• Density: 1.00±0.1 g/cm3(Predicted)
• LogP: 1.87188
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.100048391
• Heavy Atom Count: 9
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

1-Aminocyclohexanecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C#N)N

Technology Process of 1-Aminocyclohexanecarbonitrile

There total 15 articles about 1-Aminocyclohexanecarbonitrile 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: 93.0%

potassium cyanide (151-50-8) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 1-amino-1-cyanocyclohexane (5496-10-6)

Guidance literature:

cyclohexanone; With ammonia; In methanol; at 0 ℃; for 1h;

potassium cyanide; With ammonium hydroxide; ammonium chloride; In methanol; at 20 ℃; for 18h;

DOI:10.1081/SCC-120021988

Reference yield: 90.0%

sodium cyanide (143-33-9,25596-52-5) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 1-amino-1-cyanocyclohexane (5496-10-6)

Guidance literature:

With ammonia; ammonium chloride; In water; at 20 ℃; for 72h;

Reference yield: 88.7%

→ 1-amino-1-cyanocyclohexane (5496-10-6)

Guidance literature:

upstream raw materials:

1-hydroxy-1-cyclohexanecarbonitrile

1,2-di-1-(1-cyano)-cyclohexylhydrazine

hydrogen cyanide

cyclohexanone

Downstream raw materials:

1-(2-phenyl-acetylamino)-cyclohexanecarbonitrile

spiro(imidazolidine-4,1'-cyclohexane)-2,5-dione

1-aminocyclohexane carboxylic acid

1,1'-imino-bis-cyclohexanecarbonitrile

Refernces

• 1、 Kotlyar, Volodymyr M.,Kolomoitsev, Oleksii O.,Nikolaievskyi, Dmytro V.,Pedan, Polina I.,Chumak, Andrii Yu,Orlov, Valery D.,Shishkina, Svitlana V.,Doroshenko, Andrey O.. "Photoreactive fused aziridinylpiperazines on the background of 4-substituted chalcones and their benzimidazolic analogs". . p. 741 - 746. Retrieved 2019/01/10.
• 2、 Aboul-Enein, Mohamed N.,El-Azzouny, Aida A.,Maklad, Yousreya A.,Ismail, Mohamed A.,Ismail, Nasser S. M.,Hassan, Rasha M.. "Design and synthesis of certain substituted cycloalkanecarboxamides structurally related to safinamide with anticonvulsant potential". . p. 3767 - 3791. Retrieved 2015/06/08.