(3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate

Base Information

• Chemical Name: (3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate
• CAS No.: 785776-21-8
• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.185
• DSSTox Substance ID: DTXSID10478195
• Wikidata: Q72442364
• Mol file: 785776-21-8.mol

Synonyms:785776-21-8;(3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate;Methyl (3S,4S)-4-aminooxane-3-carboxylate;2H-Pyran-3-carboxylicacid,4-aminotetrahydro-,methylester,(3S,4S)-(9CI);MFCD18830964;Methyl (3S,4S)-4-aminotetrahydro-2H-pyran-3-carboxylate;SCHEMBL25556653;DTXSID10478195;(3S,4S)-4-Amino-tetrahydro-pyran-3-carboxylic acid methyl ester;AKOS016842512;AS-54265;CS-0049272;P17693;EN300-7439998;rac-methyl (3R,4R)-4-aminooxane-3-carboxylate;(3S,4S)-Methyl4-aminotetrahydro-2H-pyran-3-carboxylate;1105741-26-1

Chemical Property of (3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate

Chemical Property:

• Boiling Point: 224℃
• Flash Point: 89℃
• PSA: 61.55000
• Density: 1.115
• LogP: 0.22350
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 159.08954328
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

97% ^*data from raw suppliers

(3S,4S)-Methyl4-aminotetrahydro-2H-pyran-3-carboxylate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1COCCC1N
• Isomeric SMILES: COC(=O)[C@@H]1COCC[C@@H]1N

Technology Process of (3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-carboxylate

There total 4 articles about (3S,4S)-Methyl 4-aminotetrahydro-2H-pyran-3-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: 60.0%

4-oxotetrahydro-2H-pyran-3-carboxylic acid methyl ester (127956-11-0) → methyl 4-aminotetrahydro-2H-pyran-3-carboxylate (503166-53-8,785776-21-8)

Guidance literature:

4-oxotetrahydro-2H-pyran-3-carboxylic acid methyl ester; With titanium(IV) isopropylate; ammonia; In methanol; at 50 ℃; for 3h; Sealed tube;

With sodium cyanoborohydride; In methanol; at 0 ℃; for 0.166667h;

Reference yield:

Tetrahydro-4H-pyran-4-one (29943-42-8,143562-54-3) → methyl 4-aminotetrahydro-2H-pyran-3-carboxylate (503166-53-8,785776-21-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran

2.1: titanium(IV) isopropylate; ammonia / methanol / 3 h / 50 °C / Sealed tube

2.2: 0.17 h / 0 °C

With titanium(IV) isopropylate; ammonia; sodium hydride; In tetrahydrofuran; methanol;

Reference yield:

C15H21NO3 (477585-11-8) → (3R,4R)-methyl 4-aminotetrahydro-2H-pyran-3-carboxylate (503168-22-7,785776-21-8) + C7H13NO3 (785776-21-8)

Guidance literature:

With hydrogenchloride; hydrogen; palladium dihydroxide; In ethanol; Title compound not separated from byproducts.;

DOI:10.1016/j.bmcl.2007.10.093

upstream raw materials:

C₁₅H₂₁NO₃

Tetrahydro-4H-pyran-4-one

4-oxotetrahydro-2H-pyran-3-carboxylic acid methyl ester

Downstream raw materials:

C₂₅H₂₉N₃O₄

C₂₃H₂₅N₃O₄

C₂₅H₂₈N₂O₄

C₂₄H₂₆N₂O₄

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