7-Hydroxy-4-methylcoumarin-3-acetic acid

Base Information

• Chemical Name: 7-Hydroxy-4-methylcoumarin-3-acetic acid
• CAS No.: 5852-10-8
• Molecular Formula: C12H10O5
• Molecular Weight: 234.208
• Hs Code.: 32129000
• European Community (EC) Number: 634-665-9
• DSSTox Substance ID: DTXSID70419822
• Nikkaji Number: J672.685B
• Wikidata: Q82231029
• Metabolomics Workbench ID: 74319
• Mol file: 5852-10-8.mol

Synonyms:4-methylumbelliferone-3-acetic acid

Chemical Property of 7-Hydroxy-4-methylcoumarin-3-acetic acid

Chemical Property:

• Vapor Pressure: 2.4E-11mmHg at 25°C
• Melting Point: 263-267 °C
• Refractive Index: 1.616
• Boiling Point: 512.9 °C at 760 mmHg
• PKA: 3.78 ± 0.10, most acidic, temperature: 25 °C
• Flash Point: 206 °C
• PSA: 87.74000
• Density: 1.43 g/cm³
• LogP: 1.43410
• Storage Temp.: -20°C
• Solubility.: DMF: soluble
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 234.05282342
• Heavy Atom Count: 17
• Complexity: 384

Purity/Quality:

98%,99%, ^*data from raw suppliers

7-Hydroxy-4-methylcoumarin-3-acetic Acid >97.0%(HPLC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)O

Technology Process of 7-Hydroxy-4-methylcoumarin-3-acetic acid

There total 4 articles about 7-Hydroxy-4-methylcoumarin-3-acetic acid 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: 72.0%

7-hydroxy-3-methoxycarbonylmethyl-4-methyl-2H-chromen-2-one (95903-37-0) → (7-hydroxy-4-methyl-2-oxochromen-3-yl)acetic acid (5852-10-8)

Guidance literature:

With sodium hydroxide; In water; isopropyl alcohol; Heating;

DOI:10.1007/s10600-007-0053-x

Reference yield:

ethyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate (5852-03-9) → (7-hydroxy-4-methyl-2-oxochromen-3-yl)acetic acid (5852-10-8)

Guidance literature:

With potassium hydroxide;

Reference yield:

diethyl acetylsuccinate (1115-30-6) → (7-hydroxy-4-methyl-2-oxochromen-3-yl)acetic acid (5852-10-8)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated sulfuric acid

2: aq. NaOH solution

With sodium hydroxide; sulfuric acid;

upstream raw materials:

ethyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

7-hydroxy-3-methoxycarbonylmethyl-4-methyl-2H-chromen-2-one

diethyl acetylsuccinate

recorcinol

Downstream raw materials:

(7-benzoyloxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid

3,4-dimethyl-7-hydroxycoumarin

Refernces