7-Mercapto-4-methylcoumarin

Base Information

• Chemical Name: 7-Mercapto-4-methylcoumarin
• CAS No.: 137215-27-1
• Molecular Formula: C10H8O2S
• Molecular Weight: 192.238
• Hs Code.: 2932209090
• European Community (EC) Number: 820-812-6
• DSSTox Substance ID: DTXSID10405608
• Nikkaji Number: J2.348.450A
• Wikidata: Q82210238
• Mol file: 137215-27-1.mol

Synonyms:7-mercapto-4-methylcoumarin

Chemical Property of 7-Mercapto-4-methylcoumarin

Chemical Property:

• Boiling Point: 356.5±37.0 °C(Predicted)
• PKA: 5.03±0.20(Predicted)
• PSA: 69.01000
• Density: 1.301±0.06 g/cm3(Predicted)
• LogP: 2.39010
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.02450067
• Heavy Atom Count: 13
• Complexity: 260

Purity/Quality:

97% ^*data from raw suppliers

7-Mercapto-4-methyl-2H-chromen-2-one ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 7-Mercapto-4-methylcoumarin

There total 7 articles about 7-Mercapto-4-methylcoumarin 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: 85.0%

methyl 3-(2-hydroxy-6-(dimethylaminocarbonylthio)phenyl)but-2-enoate → 7-mercapto-4-methyl-2H-chromen-2-one (137215-27-1)

Guidance literature:

With sodium methylate; In N-methyl-acetamide; hydrogenchloride; methanol;

Reference yield: 81.0%

7-[(N,N-dimethyl)carbamoylthio]-4-methyl-2H-chromen-2-one (173599-91-2) → 7-mercapto-4-methyl-2H-chromen-2-one (137215-27-1)

Guidance literature:

With potassium hydroxide; In methanol; for 2h; Heating;

DOI:10.1002/jhet.5570350411

Reference yield:

7-[(N,N-dimethyl)thiocarbamoyloxy]-4-methyl-2H-chromen-2-one (173599-90-1) → 7-mercapto-4-methyl-2H-chromen-2-one (137215-27-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 87.3 percent / 1 h / 225 - 230 °C

2: 74 percent / sodium methoxide / methanol / 19 h / 20 °C

With sodium methylate; In methanol;

DOI:10.1016/j.bmc.2004.09.038

upstream raw materials:

7-[(N,N-dimethyl)carbamoylthio]-4-methyl-2H-chromen-2-one

7-hydroxy-4-methyl-chromen-2-one

7-[(N,N-dimethyl)thiocarbamoyloxy]-4-methyl-2H-chromen-2-one

sodium 4-methylumbelliferonate

Downstream raw materials:

4-methyl-7-(prop-2-ynylthio)-2H-chromen-2-one

4-methyl-8H-thiopyrano[6,5-h]-2H-chromen-2-one

2-[(4'-Methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino-4-hydroxy-5-[4-methylcoumarin-7-ylthio]-pentanoic acid

C₄₂H₅₅N₇O₈S