Methyl 4-aminooxane-4-carboxylate

Base Information

• Chemical Name: Methyl 4-aminooxane-4-carboxylate
• CAS No.: 184698-41-7
• Molecular Formula: C7H13 N O3
• Molecular Weight: 159.185
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID30595676
• Wikidata: Q82490741
• Mol file: 184698-41-7.mol

Synonyms:184698-41-7;methyl 4-aminooxane-4-carboxylate;methyl 4-aminotetrahydro-2H-pyran-4-carboxylate;Methyl 4-Aminotetrahydropyran-4-carboxylate;4-Aminotetrahydropyran-4-carboxylic acid methyl ester;MFCD09608001;METHYL 4-AMINO-TETRAHYDRO-2H-PYRAN-4-CARBOXYLATE;2H-Pyran-4-carboxylicacid,4-aminotetrahydro-,methylester(9CI);AM-831;2H-Pyran-4-carboxylic acid, 4-aminotetrahydro-, methyl ester;SCHEMBL971209;DTXSID30595676;AZFBPYNPITWILD-UHFFFAOYSA-N;AMY34179;AB3919;AKOS010012757;SB21658;AS-44739;SY023196;4-amino-4-methoxycarbonyl-tetrahydropyrane;Methyl4-Aminotetrahydropyran-4-carboxylate;DB-065487;CS-0049054;A25966;EN300-150808;2h-pyran-4-carboxylic acid,4-aminotetrahydro-,methyl ester;Methyl 4-aminotetrahydropyran-4-carboxylate hydrochloride

Chemical Property of Methyl 4-aminooxane-4-carboxylate

Chemical Property:

• Vapor Pressure: 0.096mmHg at 25°C
• Refractive Index: 1.466
• Boiling Point: 223.5°Cat760mmHg
• PKA: 6.24±0.20(Predicted)
• Flash Point: 87.8°C
• PSA: 61.55000
• Density: 1.128g/cm³
• LogP: 0.36760
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 159.08954328
• Heavy Atom Count: 11
• Complexity: 152

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-Aminooxane-4-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1(CCOCC1)N

Technology Process of Methyl 4-aminooxane-4-carboxylate

There total 6 articles about Methyl 4-aminooxane-4-carboxylate 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: 52.1%

methanol (67-56-1) + 4-aminotetrahydro-2H-pyran-4-carboxylic acid (39124-20-4) → 4-aminotetrahydropyran-4-carboxylicacid methyl ester (184698-41-7)

Guidance literature:

With thionyl chloride; at 0 - 50 ℃; Cooling with ice;

Reference yield:

4-aminotetrahydro-2H-pyran-4-carboxylic acid (39124-20-4) → 4-aminotetrahydropyran-4-carboxylicacid methyl ester (184698-41-7)

Guidance literature:

In methanol; sodium hydrogencarbonate;

Reference yield:

Tetrahydro-4H-pyran-4-one (29943-42-8,143562-54-3) → 4-aminotetrahydropyran-4-carboxylicacid methyl ester (184698-41-7)

Guidance literature:

Multi-step reaction with 3 steps

1: ammonium chloride; ammonium hydroxide / isopropyl alcohol / 20 °C / Inert atmosphere

2: hydrogenchloride; water / 1,4-dioxane / 8 h / Inert atmosphere; Reflux

3: thionyl chloride / 0 - 20 °C / Inert atmosphere

With hydrogenchloride; ammonium hydroxide; thionyl chloride; water; ammonium chloride; In 1,4-dioxane; isopropyl alcohol;

DOI:10.1021/acscombsci.6b00005

upstream raw materials:

methanol

4-aminotetrahydro-2H-pyran-4-carboxylic acid

Tetrahydro-4H-pyran-4-one

4-amino-tetrahydro-2H-pyran-4-carbonitrile

Downstream raw materials:

C₁₅H₁₆BrCl₂NO₄

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