6-(1,4-Diazepan-1-yl)nicotinonitrile

Base Information

• Chemical Name: 6-(1,4-Diazepan-1-yl)nicotinonitrile
• CAS No.: 683274-59-1
• Molecular Formula: C₁₁H₁₄N₄
• Molecular Weight: 202.259
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50372628
• Wikidata: Q82160441
• ChEMBL ID: CHEMBL1464911
• Mol file: 683274-59-1.mol

Synonyms:6-(1,4-Diazepan-1-yl)nicotinonitrile;683274-59-1;6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile;Maybridge4_004605;3-Pyridinecarbonitrile,6-(hexahydro-1H-1,4-diazepin-1-yl)-;MLS001182380;SCHEMBL2003952;CHEMBL1464911;DTXSID50372628;AWTOGESBXYCVMV-UHFFFAOYSA-N;HMS2873D10;MFCD01567269;AKOS000140875;FS-1483;NCGC00175727-01;SMR000568094;6-(1,4-diazepan-1-yl)-3-pyridyl cyanide;CS-0315672;FT-0692823;6-(1,4-diazepan-1-yl)-3-pyridinecarbonitrile;EN300-5300595;A836109;6-(1,4-diazepan-1-yl)nicotinonitrile, AldrichCPR

Chemical Property of 6-(1,4-Diazepan-1-yl)nicotinonitrile

Chemical Property:

• Vapor Pressure: 7.32E-07mmHg at 25°C
• Melting Point: 63oC
• Boiling Point: 407.9°C at 760 mmHg
• Flash Point: 200.5°C
• PSA: 51.95000
• Density: 1.18g/cm³
• LogP: 1.14678
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 202.121846464
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

98% ^*data from raw suppliers

6-(1,4-Diazepan-1-yl)nicotinonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=NC=C(C=C2)C#N

Technology Process of 6-(1,4-Diazepan-1-yl)nicotinonitrile

There total 4 articles about 6-(1,4-Diazepan-1-yl)nicotinonitrile 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: 50.0%

→ 6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile (683274-59-1)

Guidance literature:

Reference yield: 34.0%

tert-butyl 4-(5-cyanopyridin-2-yl)-1,4-diazepane-1-carboxylate → 6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile (683274-59-1)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 20 - 30 ℃; for 1h;

Reference yield:

tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 6-(1,4-diazepan-1-yl)pyridine-3-carbonitrile (683274-59-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / 1-methyl-pyrrolidin-2-one / 1.5 h / 80 °C

2: hydrogenchloride / 1,4-dioxane / 1 h / 20 - 30 °C

With hydrogenchloride; potassium carbonate; In 1,4-dioxane; 1-methyl-pyrrolidin-2-one;

upstream raw materials:

tert-butyl 1,4-diazepine-1-carboxylate

6-chloronicotinonitrile