2-(Pyridin-2-yl)azepane

Base Information

• Chemical Name: 2-(Pyridin-2-yl)azepane
• CAS No.: 383128-97-0
• Molecular Formula: C₁₁H₁₆N₂
• Molecular Weight: 176.261
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90403369
• Mol file: 383128-97-0.mol

Synonyms:2-(pyridin-2-yl)azepane;383128-97-0;2-pyridin-2-ylazepane;2-Pyridin-2-yl-azepane;MFCD02663695;1H-Azepine,hexahydro-2-(2-pyridinyl)-;2-(2-pyridinyl)azepane;SCHEMBL3163066;DTXSID90403369;CS-B1150;2-pyridin-2-yl-azepane, AldrichCPR;AKOS001476996;SB53463;BS-27987;N12544;(6-METHYL-IMIDAZO[1,2-A]PYRIDIN-2-YL)-ACETICACID

Chemical Property of 2-(Pyridin-2-yl)azepane

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Boiling Point: 298.3 ºC at 760 mmHg
• PKA: 9.71±0.40(Predicted)
• Flash Point: 134.2 ºC
• PSA: 24.92000
• Density: 0.992 g/cm³
• LogP: 2.61510
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.131348519
• Heavy Atom Count: 13
• Complexity: 147

Purity/Quality:

99% ^*data from raw suppliers

2-(Pyridin-2-yl)azepane ^*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: C1CCC(NCC1)C2=CC=CC=N2

Technology Process of 2-(Pyridin-2-yl)azepane

There total 2 articles about 2-(Pyridin-2-yl)azepane 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:

2-(pyridin-2-yl)azepane hydrochloride → 7-(pyridin-2-yl)-3,4,5,6-tetrahydro-2H-azepine + (R)-2-(4-chlorophenyl)azepane + (S)-2-(pyridin-2-yl)azepane (383128-97-0)

Guidance literature:

With borane-ammonia complex; monoamine oxidase MAO-N D₅; In aq. phosphate buffer; at 37 ℃; for 20h; pH=7.8; enantioselective reaction; Enzymatic reaction;

DOI:10.1021/jacs.8b11891

Reference yield:

2-(pyridin-2-yl)azepane (383128-97-0) → 7-(pyridin-2-yl)-3,4,5,6-tetrahydro-2H-azepine + (R)-2-(4-chlorophenyl)azepane + (S)-2-(pyridin-2-yl)azepane (383128-97-0)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / diethyl ether / 0.5 h / 0 °C / Inert atmosphere

2: monoamine oxidase MAO-N D₅; borane-ammonia complex / aq. phosphate buffer / 20 h / 37 °C / pH 7.8 / Enzymatic reaction

With hydrogenchloride; borane-ammonia complex; monoamine oxidase MAO-N D₅; In aq. phosphate buffer; diethyl ether;

DOI:10.1021/jacs.8b11891

Reference yield:

2-(pyridin-2-yl)azepane (383128-97-0) → 7-(pyridin-2-yl)-3,4,5,6-tetrahydro-2H-azepine + (R)-2-(4-chlorophenyl)azepane + (S)-2-(pyridin-2-yl)azepane (383128-97-0)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / diethyl ether / 0.5 h / 0 °C / Inert atmosphere

2: monoamine oxidase MAO-N D₅; borane-ammonia complex / aq. phosphate buffer / 20 h / 37 °C / pH 7.8 / Enzymatic reaction

With hydrogenchloride; borane-ammonia complex; monoamine oxidase MAO-N D₅; In aq. phosphate buffer; diethyl ether;

DOI:10.1021/jacs.8b11891

Refernces