N-[(2-Methylphenyl)carbamothioyl]-beta-alanine

Base Information

• Chemical Name: N-[(2-Methylphenyl)carbamothioyl]-beta-alanine
• CAS No.: 52060-67-0
• Molecular Formula: C₁₁H₁₄N₂O₂S
• Molecular Weight: 238.31
• DSSTox Substance ID: DTXSID00401139
• Nikkaji Number: J2.498.871F
• NSC Number: 203100

Synonyms:52060-67-0;NSC203100;N-[(2-Methylphenyl)carbamothioyl]-beta-alanine;DTXSID00401139;NSC-203100

Chemical Property of N-[(2-Methylphenyl)carbamothioyl]-beta-alanine

Chemical Property:

• Vapor Pressure: 4.11E-07mmHg at 25°C
• Boiling Point: 399.9°Cat760mmHg
• Flash Point: 195.6°C
• Density: 1.301g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 238.07759887
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1NC(=S)NCCC(=O)O

Technology Process of N-[(2-Methylphenyl)carbamothioyl]-beta-alanine

There total 2 articles about N-[(2-Methylphenyl)carbamothioyl]-beta-alanine 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:

2-tolyl isothiocyanate (614-69-7) + 3-amino propanoic acid (107-95-9) → 3-(3-o-tolyl-thioureido)-propanoic acid (52060-67-0)

Guidance literature:

With ethanol;

Reference yield:

→ 3-(3-o-tolyl-thioureido)-propanoic acid (52060-67-0)

Guidance literature:

1-(o-Tolyl)-3-carbethoxyethyl-thioharnstoff, ethanol. Na-ethylat, (Siedetemp.);

DOI:10.1021/jo01051a051

Reference yield: 60.0%

3-(3-o-tolyl-thioureido)-propanoic acid (52060-67-0) + 2-Methylpropionic anhydride (97-72-3) → 1-isobutyryl-3-o-tolyl-dihydropyrimidine-2,4-dione

Guidance literature:

at 180 ℃; for 1h;

DOI:10.1016/j.tet.2007.06.042

upstream raw materials:

2-tolyl isothiocyanate

3-amino propanoic acid

Downstream raw materials:

2-(2-methyl-anilino)-4,5-dihydro-[1,3]thiazin-6-one

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