Coumestrol dimethyl ether

Base Information

• Chemical Name: Coumestrol dimethyl ether
• CAS No.: 3172-99-4
• Molecular Formula: C17H12 O5
• Molecular Weight: 296.279
• Hs Code.: 2932999099
• European Community (EC) Number: 634-826-3
• DSSTox Substance ID: DTXSID60382935
• Nikkaji Number: J93.188H
• Wikidata: Q82174421
• Metabolomics Workbench ID: 22975
• Mol file: 3172-99-4.mol

Synonyms:Coumestrol dimethyl ether;3172-99-4;3,9-DI-O-METHYLCOUMESTROL;3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one;Di-O-methylcoumestrol;3,9-Dimethylcoumestan;3,9-Di-O-methylcoumesterol;7,12-Dimethoxy-coumestan;3,9-dimethoxy-6H-benzofuro[3,2-c]chromen-6-one;DTXSID60382935;LMPK12090020;FT-0706852;J-018517;Coumestrol dimethyl ether, BioReagent, suitable for fluorescence, >=95% (HPLC)

Chemical Property of Coumestrol dimethyl ether

Chemical Property:

• Vapor Pressure: 1.33E-09mmHg at 25°C
• Melting Point: 197 °C
• Refractive Index: 1.643
• Boiling Point: 486.1°C at 760 mmHg
• Flash Point: 247.8°C
• PSA: 61.81000
• Density: 1.355g/cm³
• LogP: 3.70960
• Solubility.: DMSO: soluble
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 296.06847348
• Heavy Atom Count: 22
• Complexity: 439

Purity/Quality:

99%min ^*data from raw suppliers

Coumestrol dimethyl ether ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O
• Uses: Coumestrol dimethyl ether is a biochemical suitable for fluorescence.

Technology Process of Coumestrol dimethyl ether

There total 20 articles about Coumestrol dimethyl ether 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: 95.0%

anhydrovariabilin (1433-08-5) → Coumestrol dimethyl ether (3172-99-4)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1039/c6ob01451h

Reference yield: 94.0%

→ Coumestrol dimethyl ether (3172-99-4)

Guidance literature:

With silver(I) acetate; cesium acetate; palladium diacetate; Trimethylacetic acid; at 100 ℃; for 22h;

Reference yield: 75.0%

3-Iodo-7-methoxy-4-(3-methoxy-phenoxy)-chromen-2-one (128980-56-3) → Coumestrol dimethyl ether (3172-99-4)

Guidance literature:

With triethylamine; palladium dichloride; for 8h; Heating;

DOI:10.1055/s-1990-26882

upstream raw materials:

3-(2,4-dimethoxyphenyl)-4-hydroxy-7-methoxy-1-benzopyran-2-one

diazomethane

coumestrol

3-Iodo-7-methoxy-4-(3-methoxy-phenoxy)-chromen-2-one

Downstream raw materials:

coumestrol

anhydrovariabilin

Refernces

• 1、 Naik, Mayuri M.,Kamat, Vijayendra P.,Tilve, Santosh G.. "Copper-mediated synthesis of coumestans via C(sp2)-H functionalization: Protective group free route to coumestrol and 4′-O-methylcoumestrol". supporting information. p. 5528 - 5536. Retrieved 2017/08/22.
• 2、 Tang, Lina,Pang, Yongle,Yan, Qiao,Shi, Liuqing,Huang, Jianhui,Du, Yunfei,Zhao, Kang. "Synthesis of coumestan derivatives via FeCl3-mediated oxidative ring closure of 4-hydroxy coumarins". experimental part. p. 2744 - 2752. Retrieved 2011/06/17.