(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile

Base Information

• Chemical Name: (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
• CAS No.: 116598-69-7
• Molecular Formula: C9H12 N4
• Molecular Weight: 176.221
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID00385960
• Nikkaji Number: J2.521.260F
• Wikidata: Q82179054
• Mol file: 116598-69-7.mol

Synonyms:116598-69-7;(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile;2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile;2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}acetonitrile;ChemDiv3_001891;Cambridge id 5511093;DTXSID00385960;HMS1478F21;CCG-2656;MFCD00980781;STK731558;AKOS000122264;IDI1_020857;BS-19284;BB 0218410;CS-0212884;EU-0073979;EN300-01415;A893556;J-501643;Z56904672;F0784-0260;(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-A]azepi;6,7,8,9-tetrahydro-5h-[1,2,4]triazolo-[4,3-a]azepin-3-ylacetonitrile;6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylacetonitrile;6,7,8,9-Tetrahydro-5H-1,2,4-triazolo[4,3-a]azepine-3-acetonitrile

Chemical Property of (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile

Chemical Property:

• Vapor Pressure: 6.21E-07mmHg at 25°C
• Boiling Point: 410°Cat760mmHg
• Flash Point: 201.8°C
• Density: 1.28g/cm³
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.106196400
• Heavy Atom Count: 13
• Complexity: 219

Purity/Quality:

98%min ^*data from raw suppliers

2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=NN=C(N2CC1)CC#N

Technology Process of (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile

There total 2 articles about (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile 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: 89.0%

O-methylcaprolactim (2525-16-8) + Cyanoacetohydrazide (140-87-4) → 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylacetonitrile (116598-69-7)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1007/s11172-006-0466-x

Reference yield:

→ 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylacetonitrile (116598-69-7)

Guidance literature:

Cyanessigsaeure-hydrazid, Caprolactim-O-methylether, Methanol;

Reference yield: 81.0%

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylacetonitrile (116598-69-7) + 4-methyl-benzoyl chloride (874-60-2) → 3-hydroxy-3-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acrylonitrile

Guidance literature:

With triethylamine; In benzene; at 80 ℃; for 4h;

DOI:10.1007/s11178-005-0104-3

upstream raw materials:

O-methylcaprolactim

Cyanoacetohydrazide

Refernces