1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Base Information

• Chemical Name: 1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• CAS No.: 306934-70-3
• Molecular Formula: C₁₁H₁₄F₃N₃
• Molecular Weight: 245.247
• Hs Code.: 2933990090
• European Community (EC) Number: 673-053-6
• DSSTox Substance ID: DTXSID00375346
• Wikidata: Q82163874
• Mol file: 306934-70-3.mol

Synonyms:306934-70-3;1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane;1-[5-(Trifluoromethyl)Pyrid-2-Yl]-1,4-Diazepane;1-(5-(Trifluoromethyl)pyridin-2-yl)-1,4-diazepane;1-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane;SCHEMBL2155294;DTXSID00375346;BBL028847;MFCD00661783;STK711114;AKOS000264520;FS-1465;WAY-663353;FT-0644386;EN300-14658;D93404;A820491;1-(5-trifluoromethyl-pyridin-2-yl)-[1,4]diazepane;1-(5-trifluoromethyl-pyridin-2-yl)[1,4]-diazepane;J-504123;1-(5-trifluoromethyl-pyridin-2-yl)-[1,4]-diazepane;1-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane, AldrichCPR

Chemical Property of 1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Chemical Property:

• Melting Point: 50 °C
• Boiling Point: 110 °C
• PKA: 10.23±0.20(Predicted)
• PSA: 28.16000
• Density: 1.212±0.06 g/cm3(Predicted)
• LogP: 2.29390
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.11398195
• Heavy Atom Count: 17
• Complexity: 245

Purity/Quality:

99%, ^*data from raw suppliers

1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• 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(F)(F)F

Technology Process of 1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane

There total 4 articles about 1-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-diazepane 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: 94.0%

tert-butyl 4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-1-carboxylate → 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane (306934-70-3)

Guidance literature:

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

Reference yield:

1,4-Diazacycloheptane (505-66-8) + 2-chloro-5-trifluoromethylpyridine (52334-81-3) → 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane (306934-70-3)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 2h;

Reference yield:

tert-butyl 1,4-diazepine-1-carboxylate (112275-50-0) → 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane (306934-70-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 16 h / 90 °C / Sealed tube; Inert atmosphere

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

With hydrogenchloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; In 1,4-dioxane; water; toluene;

upstream raw materials:

1,4-Diazacycloheptane

2-chloro-5-trifluoromethylpyridine

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

2-bromo-5-(trifluoromethyl)pyridine

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