Isobavachromene

Base Information

• Chemical Name: Isobavachromene
• CAS No.: 56083-03-5
• Deprecated CAS: 54676-48-1,57056-76-5
• Molecular Formula: C20H18O4
• Molecular Weight: 322.361
• UNII: D6S8A779IY
• Nikkaji Number: J942.905K,J987.874B
• Wikidata: Q76312324
• Metabolomics Workbench ID: 26553
• ChEMBL ID: CHEMBL362378
• Mol file: 56083-03-5.mol

Synonyms:4-hydroxylonchocarpin

Chemical Property of Isobavachromene

Chemical Property:

• Melting Point: 203-204℃
• Boiling Point: 535.1±50.0 °C(Predicted)
• PKA: 7.25±0.40(Predicted)
• PSA: 66.76000
• Density: 1.257±0.06 g/cm3(Predicted)
• LogP: 4.17810
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 322.12050905
• Heavy Atom Count: 24
• Complexity: 514

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

Isobavachromene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
• Isomeric SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C

Technology Process of Isobavachromene

There total 10 articles about Isobavachromene 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: 82.0%

2,4-Dihydroxy-3-C-prenylacetophenone (19825-40-2) + 4-(tetrahydropyran-2-yloxy)benzaldehyde (74189-56-3) → 4-hydroxylonchocarpin (56083-03-5)

Guidance literature:

Multistep reaction;

DOI:10.1002/(SICI)1521-3773(20000218)39:4<734::AID-ANIE734>3.0.CO;2-I

Reference yield: 72.0%

6-acetyl-5-hydroxy-2,2-dimethylchromene (24672-84-2) + 4-hydroxy-benzaldehyde (123-08-0,65581-83-1) → 4-hydroxylonchocarpin (56083-03-5)

Guidance literature:

6-acetyl-5-hydroxy-2,2-dimethylchromene; With sodium hydroxide; In methanol; water;

4-hydroxy-benzaldehyde; In methanol; water; at 20 ℃;

DOI:10.1016/j.fitote.2014.06.002

Reference yield: 68.0%

1-(5-hydroxy-2,2-dimethyl-chroman-6-yl)-3-(4-hydroxy-phenyl)-propan-1-one → 4-hydroxylonchocarpin (56083-03-5)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene;

DOI:10.1016/j.bmcl.2004.05.071

upstream raw materials:

2,4-Dihydroxy-3-C-prenylacetophenone

4-(tetrahydropyran-2-yloxy)benzaldehyde

6-acetyl-5-hydroxy-2,2-dimethylchromene

4-hydroxy-benzaldehyde

Downstream raw materials:

(E)-3-(4-(2-(diethylamino)ethoxy)phenyl)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)prop-2-en-1-one

(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenyl)prop-2-en-1-one

(E)-1-(5-(2-(diethylamino) ethoxy)-2, 2-dimethyl-2H-chromen-6-yl)-3-(4-(2-(diethylamino)ethoxy) phenyl)prop-2-en-1-one

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