Methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate

Base Information

• Chemical Name: Methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate
• CAS No.: 132017-99-3
• Molecular Formula: C11H12O5
• Molecular Weight: 224.21
• DSSTox Substance ID: DTXSID20395006
• Wikidata: Q82194766
• ChEMBL ID: CHEMBL355621
• Mol file: 132017-99-3.mol

Synonyms:methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate;132017-99-3;CHEMBL355621;Benzenepropanoic acid, 2-hydroxy-5-methoxy-beta-oxo-, methyl ester;DTXSID20395006;VCCBPXZEMNEBHR-UHFFFAOYSA-N;BDBM50011435;AKOS027446947;CS-0302512;FT-0671837;EN300-1856370;3-(2-Hydroxy-5-methoxy-phenyl)-3-oxo-propionic acid methyl ester

Chemical Property of Methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate

Chemical Property:

• Melting Point: 48-49°C
• Boiling Point: 329.2±27.0 °C(Predicted)
• PKA: 8.19±0.43(Predicted)
• PSA: 72.83000
• Density: 1.246±0.06 g/cm3(Predicted)
• LogP: 1.14660
• Storage Temp.: -20°C Freezer
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 224.06847348
• Heavy Atom Count: 16
• Complexity: 263

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl3-(2-Hydroxy-5-methoxyphenyl)-3-oxopropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)O)C(=O)CC(=O)OC
• Uses: Methyl 3-(2-Hydroxy-5-methoxyphenyl)-3-oxopropanoate is a useful synthetic intermediate in the preparation of flavinoids A useful synthetic intermediate in the preparation of flavonoids.

Technology Process of Methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate

There total 1 articles about Methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate 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:

1-(2-hydroxy-5-methoxyphenyl)ethan-1-one (705-15-7) + carbonic acid dimethyl ester (616-38-6) → methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate (132017-99-3)

Guidance literature:

With lithium hexamethyldisilazane; Yield given. Multistep reaction; 1.) a.) THF, -78 deg C, b.) -10 deg C, 2 h, 2.) a.) from -78 deg C to 25 deg C, 3-4 h, b.) RT, 4 h;

DOI:10.1021/jm00106a047

Reference yield:

methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate (132017-99-3) → 4'-Amino-6-hydroxyflavone (132018-32-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) Mg, CCl₄ / 1.) ethanol, 50 to 55 deg C, 5 to 6 h, 2.) benzene, reflux, 8 h

2: 58 percent / pyridine hydrochloride / quinoline / 6 h / 180 - 185 °C

3: 91 percent / H₂ / 5percent Pd/C / dioxane / 8 h / 2068.6 Torr

With tetrachloromethane; hydrogen; pyridine hydrochloride; magnesium; palladium on activated charcoal; In 1,4-dioxane; quinoline;

DOI:10.1021/jm00106a047

Reference yield:

methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate (132017-99-3) → 2-(4-hydroxyphenyl)-6-methoxy-3-(methoxycarbonyl)-4H-benzopyran-4-one (132018-25-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) Mg, CCl₄ / 1.) ethanol, 50 to 55 deg C, 5 to 6 h, 2.) benzene, reflux, 8 h

2: 87 percent / H₂ / 5percent Pd/C / dioxane / 20 h / 2068.6 Torr

With tetrachloromethane; hydrogen; magnesium; palladium on activated charcoal; In 1,4-dioxane;

DOI:10.1021/jm00106a047

upstream raw materials:

1-(2-hydroxy-5-methoxyphenyl)ethan-1-one

carbonic acid dimethyl ester

Downstream raw materials:

2-<4-(benzyloxy)phenyl>-6-methoxy-3-(methoxycarbonyl)-4H-benzopyran-4-one

6-methoxy-3-(methoxycarbonyl)-2-(4-nitrophenyl)-4H-benzopyran-4-one

6-hydroxy-4'-nitroflavone

4'-Amino-6-hydroxyflavone

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