Methyl 7-aminoheptanoate

Base Information

• Chemical Name: Methyl 7-aminoheptanoate
• CAS No.: 39979-08-3
• Molecular Formula: C8H17NO2
• Molecular Weight: 159.228
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID20454561
• Wikidata: Q72486961
• Mol file: 39979-08-3.mol

Synonyms:Methyl 7-aminoheptanoate;39979-08-3;7-aminoheptanoic acid methyl ester;7-Aminoheptanoicacid methyl ester;Heptanoic acid, 7-amino-, methyl ester;methyl7-aminoheptanoate;methyl-7-aminoheptanoate;SCHEMBL1147174;DTXSID20454561;AZRQWZVPEAHOOA-UHFFFAOYSA-N;BCP27955;MFCD08449741;AKOS009122506;AM803390;BS-13434;FT-0693580;7-Aminoheptanoic acid ethyl ester hydrocloride;EN300-27615;F19219;AB01000760-01;A812507;A853579;Q-200561;methyl 7-aminoheptanoate;Methyl 7-Aminoheptanoate Hydrochloride

Chemical Property of Methyl 7-aminoheptanoate

Chemical Property:

• Boiling Point: 211 oC
• PKA: 10.58±0.10(Predicted)
• Flash Point: 81 oC
• PSA: 52.32000
• Density: 0.949
• LogP: 1.76890
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 159.125928785
• Heavy Atom Count: 11
• Complexity: 104

Purity/Quality:

98.5% ^*data from raw suppliers

Methyl7-aminoheptanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCCCN

Technology Process of Methyl 7-aminoheptanoate

There total 5 articles about Methyl 7-aminoheptanoate 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%

methanol (67-56-1) + 7-[(tert-butoxycarbonyl)amino]heptanoic acid (60142-89-4) → methyl 7-aminoheptanoate (39979-08-3)

Guidance literature:

methanol; 7-[(tert-butoxycarbonyl)amino]heptanoic acid; With diazomethyl-trimethyl-silane; In hexanes; benzene; at 20 ℃; for 0.5h;

With hydrogenchloride; In 1,4-dioxane; at 20 ℃; for 2h;

Reference yield: 80.0%

methyl 7-nitroheptanoate (13154-41-1) → methyl 7-aminoheptanoate (39979-08-3)

Guidance literature:

With sodium tetrahydroborate; palladium on activated charcoal; In tetrahydrofuran; for 0.666667h; Ambient temperature;

DOI:10.1055/s-1987-28055

Reference yield:

methanol (67-56-1) + hexan-1-amine (111-26-2) + carbon monoxide (201230-82-2) → methyl 7-aminoheptanoate (39979-08-3) + carbonic acid dimethyl ester (616-38-6)

Guidance literature:

With Br₃^(1-)*Au⁽¹⁺⁾; lithium bromide; at 24.85 ℃; Electrochemical reaction;

upstream raw materials:

hexahydro-2H-oxepin-2-one

methanol

sodium cyanide

7-aminoheptanoic acid

Downstream raw materials:

C₂₅H₂₈N₄O₃

Refernces

• 1、 -. "IDENTIFICATION OF KINASE INHIBITORS". Page/Page column 70-71. . Retrieved 2008/06/13.
• 2、 Petrini, Marino,Ballini, Roberto,Rosini, Goffredo. "Reduction of Aliphatic and Aromatic Nitro Compounds with Sodium Borohydride in Tetrahydrofuran Using 10percent Palladium-on-Carbon as Catalyst". . p. 713 - 714. Retrieved 2007/10/02.