Calycopterin

Base Information

• Chemical Name: Calycopterin
• CAS No.: 481-52-7
• Molecular Formula: C19H18O8
• Molecular Weight: 374.347
• UNII: 8794DO3YB5
• DSSTox Substance ID: DTXSID401317858
• Nikkaji Number: J12.244K
• Wikidata: Q27269811
• Metabolomics Workbench ID: 26394
• ChEMBL ID: CHEMBL512767
• Mol file: 481-52-7.mol

Synonyms:calycopterin

Chemical Property of Calycopterin

Chemical Property:

• Melting Point: 226-228 °C(Solv: ethyl acetate (141-78-6))
• Boiling Point: 639.5±55.0 °C(Predicted)
• PKA: 6.66±0.40(Predicted)
• PSA: 107.59000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 2.90560
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 374.10016753
• Heavy Atom Count: 27
• Complexity: 568

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)OC)OC

Technology Process of Calycopterin

There total 3 articles about Calycopterin 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:

2-(4-hydroxy-phenyl)-3,5,6,7,8-pentamethoxy-chromen-4-one (743457-51-4) → calycopterin (481-52-7)

Guidance literature:

With hydrogen bromide; acetic acid;

DOI:10.1007/BF03171070

Reference yield:

2-hydroxy-3,4,5,6,ο-pentamethoxyacetophenone (5071-47-6) → calycopterin (481-52-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium-<4-benzoyloxy benzoate / 180 °C / anschliessend Erwaermen mit wss.-aethanol. Kalilauge

2: hydrogen bromide; acetic acid

With potassium-<4-benzoyloxy benzoate>; hydrogen bromide; acetic acid;

DOI:10.1007/BF03171070

Reference yield:

4-benzoyloxy-benzoic acid-anhydride (205652-96-6) → calycopterin (481-52-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium-<4-benzoyloxy benzoate / 180 °C / anschliessend Erwaermen mit wss.-aethanol. Kalilauge

2: hydrogen bromide; acetic acid

With potassium-<4-benzoyloxy benzoate>; hydrogen bromide; acetic acid;

DOI:10.1007/BF03171070

upstream raw materials:

2-(4-hydroxy-phenyl)-3,5,6,7,8-pentamethoxy-chromen-4-one

2-hydroxy-3,4,5,6,ο-pentamethoxyacetophenone

4-benzoyloxy-benzoic acid-anhydride

Downstream raw materials:

5-hydroxy-3,6,7,8,4′-pentamethoxyflavone

5-ethoxy-2-(4-ethoxy-phenyl)-3,6,7,8-tetramethoxy-chromen-4-one

5-acetoxy-2-(4-acetoxy-phenyl)-3,6,7,8-tetramethoxy-chromen-4-one

3,5,6,7,8,4′-hexamethoxyflavone