2-(4-Methoxyphenyl)azepane

Base Information

• Chemical Name: 2-(4-Methoxyphenyl)azepane
• CAS No.: 168890-46-8
• Molecular Formula: C₁₃H₁₉NO
• Molecular Weight: 205.3
• Hs Code.: 2933990090
• European Community (EC) Number: 874-208-2
• DSSTox Substance ID: DTXSID20393067
• Mol file: 168890-46-8.mol

Synonyms:2-(4-methoxyphenyl)azepane;168890-46-8;2-(4-Methoxy-phenyl)-azepane;Lomefloxacinhydrochloride;Oprea1_075692;SCHEMBL4599631;DTXSID20393067;HMS1745H22;BBL020505;MFCD02663710;STK501128;AKOS000118132;AKOS016040157;PS-0288;BB 0259357;CS-0309025;EN300-15236;Z119967288

Chemical Property of 2-(4-Methoxyphenyl)azepane

Chemical Property:

• PSA: 21.26000
• LogP: 3.22870
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.146664230
• Heavy Atom Count: 15
• Complexity: 175

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-methoxyphenyl)azepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2CCCCCN2

Technology Process of 2-(4-Methoxyphenyl)azepane

There total 25 articles about 2-(4-Methoxyphenyl)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: 16.0%

7-(4-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine → 2-(4-methoxyphenyl)azepane (168890-46-8)

Guidance literature:

With sodium tris(acetoxy)borohydride; acetic acid; In dichloromethane; at 20 ℃; Molecular sieve; Inert atmosphere;

DOI:10.1021/jacs.8b11891

Reference yield:

7-(4-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine → (S)-2-(4-methoxyphenyl)azepane (168890-46-8)

Guidance literature:

With (R)-imine reductase from Streptomyces sp GF₃₅₈₇; for 24h; enantioselective reaction;

DOI:10.1002/cctc.201402797

Reference yield:

7-(4-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine → (R)-2-(4-methoxyphenyl)azepane (168890-46-8)

Guidance literature:

With D-glucose; NADP; In dimethylsulfoxide-d6; at 30 ℃; for 20h; pH=8; Reagent/catalyst; enantioselective reaction; Enzymatic reaction;

DOI:10.1021/jacs.8b11891

upstream raw materials:

caprolactam

tert-butyl 2-oxoazepane-1-carboxylate

Refernces

• 1、 Aleku, Godwin A.,Man, Henry,France, Scott P.,Leipold, Friedemann,Hussain, Shahed,Toca-Gonzalez, Laura,Marchington, Rebecca,Hart, Sam,Turkenburg, Johan P.,Grogan, Gideon,Turner, Nicholas J.. "Stereoselectivity and Structural Characterization of an Imine Reductase (IRED) from Amycolatopsis orientalis". . p. 3880 - 3889. Retrieved 2016/07/06.