cis-3-Benzoylcyclohexane-1-carboxylic acid

Base Information

• Chemical Name: cis-3-Benzoylcyclohexane-1-carboxylic acid
• CAS No.: 733742-86-4
• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.279
• DSSTox Substance ID: DTXSID701244345
• Nikkaji Number: J1.706.523H
• Mol file: 733742-86-4.mol

Synonyms:733742-86-4;CIS-3-BENZOYLCYCLOHEXANE-1-CARBOXYLIC ACID;(1S,3R)-3-benzoylcyclohexane-1-carboxylic Acid;SCHEMBL1865557;LCOMXIQTOGETME-NEPJUHHUSA-N;DTXSID701244345;rel-(1R,3S)-3-Benzoylcyclohexanecarboxylic acid

Chemical Property of cis-3-Benzoylcyclohexane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.46E-07mmHg at 25°C
• Boiling Point: 406.4°C at 760 mmHg
• Flash Point: 213.8°C
• PSA: 54.37000
• Density: 1.186g/cm³
• LogP: 2.76030
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 232.109944368
• Heavy Atom Count: 17
• Complexity: 292

Purity/Quality:

95% ^*data from raw suppliers

Cis-3-Benzoylcyclohexane-1-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CC(C1)C(=O)O)C(=O)C2=CC=CC=C2
• Isomeric SMILES: C1C[C@H](C[C@H](C1)C(=O)O)C(=O)C2=CC=CC=C2
• Uses: cis-3-Benzoylcyclohexane-1-carboxylic Acid as aspartic protease inhibitors.

Technology Process of cis-3-Benzoylcyclohexane-1-carboxylic acid

There total 6 articles about cis-3-Benzoylcyclohexane-1-carboxylic 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:

3-oxabicyclo<3.3.1>nonane-2,4-dione (4355-31-1) + phenylmagnesium chloride (100-59-4) → (1S,3R)-3-benzoyl-cyclohexanecarboxylic acid (733742-86-4) + (1R,3S)-3-benzoyl-cyclohexanecarboxylic acid (760976-21-4,733742-86-4)

Guidance literature:

With (-)-sparteine; In toluene; at -78 ℃; for 24h; Title compound not separated from byproducts;

DOI:10.1002/1521-3773(20020315)41:6<1057::AID-ANIE1057>3.0.CO;2-H

Reference yield:

3-oxabicyclo<3.3.1>nonane-2,4-dione (4355-31-1) + phenylmagnesium chloride (100-59-4) → (1S,3R)-3-benzoyl-cyclohexanecarboxylic acid (733742-86-4) + (1R,3S)-3-benzoyl-cyclohexanecarboxylic acid (760976-21-4,733742-86-4)

Guidance literature:

With (-)-sparteine; In toluene; at -78 ℃; for 24h; Title compound not separated from byproducts;

DOI:10.1002/1521-3773(20020315)41:6<1057::AID-ANIE1057>3.0.CO;2-H

Reference yield:

3-oxa-bicyclo[3.3.1]nonane-2,4-dione + phenylmagnesium chloride (100-59-4) → (1S,3R)-3-benzoyl-cyclohexanecarboxylic acid (733742-86-4) + (1R,3S)-3-benzoyl-cyclohexanecarboxylic acid (760976-21-4,733742-86-4)

Guidance literature:

With (+)-sparteine-like diamine; In tetrahydrofuran; toluene; at -78 ℃; for 20h; Title compound not separated from byproducts;

DOI:10.1021/jo049182w

upstream raw materials:

3-oxabicyclo<3.3.1>nonane-2,4-dione

phenylmagnesium chloride

diphenylzinc

3-oxabicyclo[3.3.1]nonane-2,4-dione

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