(6-Methoxy-6-oxohexyl)azanium

Base Information

• Chemical Name: (6-Methoxy-6-oxohexyl)azanium
• CAS No.: 2780-89-4
• Molecular Formula: C7H15 N O2
• Molecular Weight: 145.202
• DSSTox Substance ID: DTXSID30365230
• Wikidata: Q82149724
• Mol file: 2780-89-4.mol

Synonyms:(6-methoxy-6-oxohexyl)azanium;DTXSID30365230

Chemical Property of (6-Methoxy-6-oxohexyl)azanium

Chemical Property:

• Vapor Pressure: 0.542mmHg at 25°C
• Boiling Point: 190.4°Cat760mmHg
• PKA: 10.43±0.10(Predicted)
• Flash Point: 62°C
• PSA: 53.94000
• Density: g/cm³
• LogP: -0.03830
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 146.118103753
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

99% ^*data from raw suppliers

Methyl6-Aminohexanoate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCC[NH3+]

Technology Process of (6-Methoxy-6-oxohexyl)azanium

There total 3 articles about (6-Methoxy-6-oxohexyl)azanium 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: 99.0%

methyl 6-oxohexanoate (6654-36-0) → caprolactam (105-60-2,9012-16-2) + poly(6-aminocaproamide-co-6-aminocaproic acid) + 6-aminocaproic amide (373-04-6) + methyl 6-aminohexanoate hydrochloride (2780-89-4) + 6-aminohexanoic acid (60-32-2,93208-38-9)

Guidance literature:

methyl 6-oxohexanoate; With ammonia; In methanol; water; at 35 ℃; for 0.00416667h; under 22502.3 Torr;

With hydrogen; 5 % ruthenium on Al2O3; In methanol; water; at 120 ℃; for 22h; under 22502.3 Torr;

Reference yield:

6-(tert-butoxycarbonylamino)hexanoic acid (6404-29-1) → methyl 6-aminohexanoate hydrochloride (2780-89-4)

Guidance literature:

Multi-step reaction with 2 steps

1: NaHCO₃ / dimethylformamide / 72 h / Ambient temperature

2: 4 M HCl / dioxane

With hydrogenchloride; sodium hydrogencarbonate; In 1,4-dioxane; N,N-dimethyl-formamide;

Reference yield:

methyl N-retinylidene-ε-aminocaproate hydrochloride (94887-46-4) → methyl 6-aminohexanoate hydrochloride (2780-89-4) + sodium 6-aminohexanoate (7234-49-3) + (6,6-Dimethoxy-hexyl)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraen-(E)-ylidene]-amine + Sodium; 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8-tetraen-(E)-ylideneamino]-hexanoate

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; Rate constant;

upstream raw materials:

methyl N-retinylidene-ε-aminocaproate hydrochloride

6-(tert-butoxycarbonylamino)hexanoic acid

methyl 6-oxohexanoate

Downstream raw materials:

caprolactam

6-[3-(Dimethylamino-methyleneamino)-2,4,6-triiodo-benzoylamino]-hexanoic acid methyl ester

methyl 6-[(6-{[tert-butoxycarbonyl]amino}hexanoyl)amino]hexanoate

Nα-benzoyl-L-arginine

Refernces

• 1、 Paruszewski,Jaworski,Tautt,Dudkiewicz. "New renin inhibitors containing aliphatic or aromatic amides at the C-terminus". . p. 206 - 209. Retrieved 2007/10/03.