Azocane

Base Information

• Chemical Name: Azocane
• CAS No.: 1121-92-2
• Molecular Formula: C7H15N
• Molecular Weight: 113.203
• Hs Code.: 29339900
• European Community (EC) Number: 214-342-5
• DSSTox Substance ID: DTXSID2020680
• Nikkaji Number: J54.709C
• Wikipedia: Azocane
• Wikidata: Q2340670
• Metabolomics Workbench ID: 56004
• ChEMBL ID: CHEMBL3186488
• Mol file: 1121-92-2.mol

Synonyms:heptamethyleneimine

Chemical Property of Azocane

Chemical Property:

• Appearance/Colour: clear colourless to slightly yellow liquid
• Vapor Pressure: 3.15mmHg at 25°C
• Melting Point: 17-19 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)
• Boiling Point: 154.63 °C at 760 mmHg
• PKA: pK1: 11.1(+1) (25°C)
• Flash Point: 29.444 °C
• PSA: 12.03000
• Density: 0.821 g/cm³
• LogP: 1.86890
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 113.120449483
• Heavy Atom Count: 8
• Complexity: 46.3

Purity/Quality:

98%,99%, ^*data from raw suppliers

Heptamethyleneimine >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 10-34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCNCCC1

Technology Process of Azocane

There total 10 articles about Azocane 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: 95.0%

7-amino-heptanoic acid lactam (673-66-5) → heptamethyleneimine (1121-92-2)

Guidance literature:

7-amino-heptanoic acid lactam; With bis(cyclopentadienyl)dihydrozirconium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; at 20 ℃; Glovebox; Inert atmosphere;

With hydrogenchloride; In diethyl ether; water; for 2h; Glovebox; Inert atmosphere;

DOI:10.1016/S1872-2067(21)63853-6

Reference yield:

C6H5NO3*C7H15N → heptamethyleneimine (1121-92-2) + 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0)

Guidance literature:

In 1,4-dioxane; at 24.84 ℃; Equilibrium constant; Ionic liquid;

DOI:10.1021/jo901172j

Reference yield:

C13H26BNO2 → heptamethyleneimine (1121-92-2)

Guidance literature:

With silica gel; In methanol; at 60 ℃; for 8h; Inert atmosphere;

DOI:10.1039/d0dt02770g

upstream raw materials:

7-amino-heptanoic acid lactam

cycloheptanone oxime

N-tosylazacyclooctane

cycloheptanone

Downstream raw materials:

N-methylheptamethyleneimine

azocan-1-yl(phenyl)methanone

N-formylperhydroazocine

2-hexahydroazocin-1-yl-1-phenyl-ethanone

Refernces

• 1、 Eisen, Moris S.,Saha, Sayantani. "Mild catalytic deoxygenation of amides promoted by thorium metallocene". supporting information. p. 12835 - 12841. Retrieved 2020/10/05.
• 2、 Yao, Wubing,Fang, Huaquan,He, Qiaoxing,Peng, Dongjie,Liu, Guixia,Huang, Zheng. "A BEt3-Base Catalyst for Amide Reduction with Silane". . p. 6084 - 6093. Retrieved 2019/05/24.