2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

Base Information

• Chemical Name: 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide
• CAS No.: 78281-61-5
• Molecular Formula: C16H16N2O2S
• Molecular Weight: 300.381
• Hs Code.: 2930909090
• European Community (EC) Number: 939-376-4
• DSSTox Substance ID: DTXSID60576074
• Nikkaji Number: J3.493.136D
• Mol file: 78281-61-5.mol

Synonyms:78281-61-5;2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide;2-(2-Amino-3-benzoylphenyl)-2-(methylthio)acetamide;2-(2-amino-3-benzoylphenyl)-2-methylsulfanylacetamide;2-(2-AMINO-3-BENZOYLPHENYL)-2-(METHYLSULFANYL)ACETAMIDE;2-amino-3-benzoly-a-methylthio-phenylacetamide;SCHEMBL1569324;DTXSID60576074;FPRGALQPEHLMNK-UHFFFAOYSA-N;AKOS015854703;SB67373;AC-22316;AS-69191;CS-0455671;A26217;D95751;2-Amino-3-benzoyl-alpha-(methylthio)phenylacetamide;W-203798;2-amino-2-(3-benzoylphenyl)-2-(methylthio)acetamide;2-amino-3-benzoyl-alpha-(methylthio)-phenylacetamide;2-amino-3-benzoyl-a-methylthio-phenylacetamide

Chemical Property of 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

Chemical Property:

• Vapor Pressure: 1.76E-12mmHg at 25°C
• Melting Point: 153-155 °C
• Refractive Index: 1.654
• Boiling Point: 557.9 °C at 760 mmHg
• PKA: 15.14±0.50(Predicted)
• Flash Point: 291.2 °C
• PSA: 111.48000
• Density: 1.28 g/cm³
• LogP: 3.67070
• Storage Temp.: 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 300.09324893
• Heavy Atom Count: 21
• Complexity: 383

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-3-benzoyl-α-(methylthio)benzeneacetamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(C1=C(C(=CC=C1)C(=O)C2=CC=CC=C2)N)C(=O)N
• Uses: 2-Amino-3-benzoyl-α-(methylthio)benzeneacetamide is an impurity of Nepafenac (N390080), an on-steroidal anti-inflammatory with analgesic activity; selective COX-2 inhibitor.

Technology Process of 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide

There total 2 articles about 2-Amino-3-benzoyl-alpha-(methylthio)benzeneacetamide 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: 86.4%

2-(methylthio)acetamide (22551-24-2) + (2-aminophenyl)(phenyl)methanone (2835-77-0) → 2-amino-3-benzoyl-α-(methylthio)benzeneacetamide (78281-61-5)

Guidance literature:

2-(methylthio)acetamide; (2-aminophenyl)(phenyl)methanone; With N-chloro-succinimide; In dichloromethane; at -45 - 8 ℃;

With triethylamine; In dichloromethane; Product distribution / selectivity;

Reference yield:

2-(methylthio)acetamide (22551-24-2) + (2-aminophenyl)(phenyl)methanone (2835-77-0) → 2-amino-3-benzoyl-5-chloro-α-(methylthio)phenylacetamide (78281-60-4) + 2-amino-3-benzoyl-α-(methylthio)benzeneacetamide (78281-61-5)

Guidance literature:

(2-aminophenyl)(phenyl)methanone; With tert-butylhypochlorite; In dichloromethane; at -70 ℃; for 0.75h; Inert atmosphere;

2-(methylthio)acetamide; In tetrahydrofuran; dichloromethane; at -70 - 15 ℃; for 1.33333h;

With triethylamine; In tetrahydrofuran; dichloromethane; at -70 - 20 ℃;

Reference yield: 86.0%

2-amino-3-benzoyl-α-(methylthio)benzeneacetamide (78281-61-5) → nepafenac (78281-72-8)

Guidance literature:

nickel; In tetrahydrofuran; water; at 20 ℃; for 0.166667h; Product distribution / selectivity;

upstream raw materials:

2-(methylthio)acetamide

(2-aminophenyl)(phenyl)methanone

Downstream raw materials:

nepafenac

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