2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid

Base Information

• Chemical Name: 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid
• CAS No.: 633320-99-7
• Molecular Formula: C₁₃H₁₈N₂O₄
• Molecular Weight: 266.297
• Hs Code.: 2933599090
• European Community (EC) Number: 674-440-2
• DSSTox Substance ID: DTXSID50375573
• Mol file: 633320-99-7.mol

Synonyms:633320-99-7;2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid;2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid;2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-carboxylic acid;Peakdale1_001605;HMS522I21;DTXSID50375573;MFCD01568097;AKOS015852139;PS-7310;SB58199;CS-0207340;SR-01000385450;SR-01000385450-1;2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylicacid;2-(4,6-DIMETHOXYPYRIMIDIN-2-YL)CYCLOHEXANECARBOXYL

Chemical Property of 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid

Chemical Property:

• Melting Point: 159～160℃
• Boiling Point: 450.3±45.0 °C(Predicted)
• PKA: 4.34±0.28(Predicted)
• PSA: 81.54000
• Density: 1.225±0.06 g/cm3(Predicted)
• LogP: 1.85220
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 266.12665706
• Heavy Atom Count: 19
• Complexity: 301

Purity/Quality:

98%min ^*data from raw suppliers

2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=NC(=N1)C2CCCCC2C(=O)O)OC

Technology Process of 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid

There total 5 articles about 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid 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: 94.0%

ethyl (1S,2S)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxylate → (1S,2S)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid (633320-99-7)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water; for 6h; Reflux;

DOI:10.1128/AAC.01661-13

Reference yield:

ethyl (1S,6S)-6-(4,6-dimethoxypyrimidin-2-yl)cyclohex-3-enecarboxylate → (1S,2S)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid (633320-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1: palladium on carbon; hydrogen / methanol / 2 h / 517.16 Torr

2: lithium hydroxide monohydrate / tetrahydrofuran; methanol; water / 6 h / Reflux

With lithium hydroxide monohydrate; palladium on carbon; hydrogen; In tetrahydrofuran; methanol; water;

DOI:10.1128/AAC.01661-13

Reference yield:

2-iodo-4,6-dimethoxypyrimidine (1269417-63-1) → (1S,2S)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid (633320-99-7)

Guidance literature:

Multi-step reaction with 4 steps

1: triethylamine; palladium 10% on activated carbon / 16 h / 90 °C / Sealed tube

2: toluene / 155 °C / Sealed tube

3: palladium on carbon; hydrogen / methanol / 2 h / 517.16 Torr

4: lithium hydroxide monohydrate / tetrahydrofuran; methanol; water / 6 h / Reflux

With lithium hydroxide monohydrate; palladium 10% on activated carbon; palladium on carbon; hydrogen; triethylamine; In tetrahydrofuran; methanol; water; toluene;

DOI:10.1128/AAC.01661-13

upstream raw materials:

2-iodo-4,6-dimethoxypyrimidine

2-chloro-4,6-dimethoxypyrimidine

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