1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride

Base Information

• Chemical Name: 1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride
• CAS No.: 26487-67-2
• Molecular Formula: C8H17Cl2N
• Molecular Weight: 198.136
• Hs Code.: 29339900
• European Community (EC) Number: 247-733-4
• Mol file: 26487-67-2.mol

Synonyms:EINECS 247-733-4;NSC 74513;N-(2-Chloroethyl)perhydroazepine hydrochloride;1H-AZEPINE, HEXAHYDRO-1-(2-CHLOROETHYL)-, HYDROCHLORIDE;1-(2-Chloroethyl)-hexahydro-1H-azepine hydrochloride;1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride;AKOS015916381;LS-22833;1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride (8CI)

Chemical Property of 1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride

Chemical Property:

• Vapor Pressure: 0.165mmHg at 25°C
• Melting Point: 208-210 °C
• Boiling Point: 213.3 °C at 760 mmHg
• Flash Point: 82.8 °C
• PSA: 3.24000
• Density: 0.984g/cm3
• LogP: 2.84110
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Hygroscopic
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 197.0738049
• Heavy Atom Count: 11
• Complexity: 77.3

Purity/Quality:

98% ^*data from raw suppliers

1-(2-Chloroethyl)azepaneHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/22-36/37-39-52-22-36/38-20
• Safety Statements: 22-26-36/37/39-51-20/21

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC[NH+](CC1)CCCl.[Cl-]

Technology Process of 1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride

There total 3 articles about 1H-Azepine, hexahydro-1-(2-chloroethyl)-, hydrochloride 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: 84.5%

1-(2-chloroethyl)-1H-hexahydroazepine (2205-31-4) → 1-(2-chloroethyl)azepane hydrochloride (26487-67-2)

Guidance literature:

1-(2-chloroethyl)-1H-hexahydroazepine; With hydrogenchloride; In isopropyl alcohol; at 80 ℃; for 0.5h; pH=<= 2.5;

for 0.5h;

Reference yield:

2-(hexamethyleneimino)ethanol (20603-00-3) → 1-(2-chloroethyl)azepane hydrochloride (26487-67-2)

Guidance literature:

With thionyl chloride; In chloroform; Reflux; Cooling with ice;

DOI:10.1002/pola.27048

Reference yield:

caprolactam potassium salt (4614-98-6) → 1-(2-chloroethyl)azepane hydrochloride (26487-67-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: toluene / 5 h / 50 - 110 °C

2.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 7.5 h / 0 - 35 °C

3.1: hydrogenchloride / isopropyl alcohol / 0.5 h / 80 °C / pH <= 2.5

3.2: activated carbon / 0.5 h

With hydrogenchloride; sodium tetrahydroborate; boron trifluoride diethyl etherate; In tetrahydrofuran; isopropyl alcohol; toluene;

upstream raw materials:

2-(hexamethyleneimino)ethanol

caprolactam potassium salt

1-(2-chloroethyl)-1H-hexahydroazepine

Downstream raw materials:

4-(2-Azepan-1-yl-ethoxy)-benzoic acid methyl ester

1-[4-(2-azepan-1-yl-ethoxy)-phenyl]-6-methoxy-1-methyl-2-phenyl-1,2,3,4-tetrahydro-isoquinoline

1-[2-(4-bromophenoxy)ethyl]-azepane

1-(2-(4-((1-benzyl-1H-pyrrol-2-yl)(4-methoxyphenyl)methyl)phenoxy)ethyl)azepane

Refernces

• 1、 Xiao, Chunsheng,Cheng, Yilong,Zhang, Yu,Ding, Jianxun,He, Chaoliang,Zhuang, Xiuli,Chen, Xuesi. "Side chain impacts on pH- and thermo-responsiveness of tertiary amine functionalized polypeptides". . p. 671 - 679. Retrieved 2014/02/14.