5,6,7-Trimethoxycoumarin

Base Information

• Chemical Name: 5,6,7-Trimethoxycoumarin
• CAS No.: 55085-47-7
• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.224
• Hs Code.: 2932209090
• UNII: DYC5EDM6W7
• DSSTox Substance ID: DTXSID30203608
• Nikkaji Number: J672.787E
• Wikidata: Q27103515
• Metabolomics Workbench ID: 68204
• ChEMBL ID: CHEMBL607537
• Mol file: 55085-47-7.mol

Synonyms:5,6,7-Trimethoxycoumarin;55085-47-7;5,6,7-trimethoxychromen-2-one;CHEBI:28126;fraxinol methyl ether;2H-1-Benzopyran-2-one, 5,6,7-trimethoxy-;DYC5EDM6W7;5,6,7-trimethoxy-2H-chromen-2-one;C09313;5,6,7-trimethoxy-2H-1-benzopyran-2-one;AC1L3XOT;starbld0036076;UNII-DYC5EDM6W7;UMCKALIN METHYL ETHER;CHEMBL607537;SCHEMBL4743900;UMCKALIN MONOMETHYL ETHER;DTXSID30203608;BDBM50486608;AKOS040761167;E88788;Q27103515

Chemical Property of 5,6,7-Trimethoxycoumarin

Chemical Property:

• Vapor Pressure: 8.46E-07mmHg at 25°C
• Boiling Point: 405.9°C at 760 mmHg
• Flash Point: 183.3°C
• PSA: 57.90000
• Density: 1.249g/cm³
• LogP: 1.81880
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 236.06847348
• Heavy Atom Count: 17
• Complexity: 314

Purity/Quality:

Analysis control,96.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC

Technology Process of 5,6,7-Trimethoxycoumarin

There total 13 articles about 5,6,7-Trimethoxycoumarin 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: 88.0%

acetic acid 3,4,5-trimethoxy-phenyl ester (17742-46-0) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → 5,6,7-trimethoxycoumarin (55085-47-7)

Guidance literature:

With formic acid; rhodium(II) acetate dimer; sodium acetate; In neat (no solvent); at 100 ℃; for 5h; regioselective reaction; Molecular sieve; Inert atmosphere;

DOI:10.1021/acs.joc.5b01713

Reference yield: 72.0%

fraxinol (486-28-2,88140-33-4) + dimethyl sulfate (77-78-1) → 5,6,7-trimethoxycoumarin (55085-47-7)

Guidance literature:

With potassium carbonate; In acetone; for 24h; Heating;

DOI:10.1016/j.tet.2008.02.059

Reference yield: 54.0%

2,3,4-trimethoxy-6-((2-methylbut-3-en-2-yl)oxy)benzaldehyde + ethyl (triphenylphosphoranylidene)acetate (1099-45-2) → 5,6,7-trimethoxycoumarin (55085-47-7) + 6-methoxycoumurrayin

Guidance literature:

With N,N-diethylaniline; at 250 ℃; for 1h; Microwave irradiation; Inert atmosphere;

DOI:10.1021/acs.joc.8b00667

upstream raw materials:

diazomethane

fraxinol

methyl iodide

3,4,5-trimethoxyphenol

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