Amino[4-(methylsulfanyl)phenyl]acetic acid

Base Information

• Chemical Name: Amino[4-(methylsulfanyl)phenyl]acetic acid
• CAS No.: 7292-80-0
• Molecular Formula: C9H11NO2S
• Molecular Weight: 197.258
• Hs Code.: 2930909090
• ChEMBL ID: CHEMBL132382
• DSSTox Substance ID: DTXSID00404100
• Mol file: 7292-80-0.mol

Synonyms:amino[4-(methylsulfanyl)phenyl]acetic acid;7292-80-0;2-amino-2-(4-methylsulfanylphenyl)acetic Acid;2-amino-2-[4-(methylsulfanyl)phenyl]acetic acid;CHEMBL132382;SCHEMBL11686501;DTXSID00404100;MFCD02662405;AKOS001476091;BS-24464;CS-0206294;2-Amino-2-(4-(methylthio)phenyl)acetic acid;AMINO[4-(METHYLSULFANYL)PHENYL]ACETICACID;EN300-1848499;Amino[4-(methylsulfanyl)phenyl]acetic acid (H-DL-Phg(SMe)-OH)

Chemical Property of Amino[4-(methylsulfanyl)phenyl]acetic acid

Chemical Property:

• Melting Point: 230-231 °C
• Boiling Point: 364.6±37.0 °C(Predicted)
• PKA: 1.98±0.10(Predicted)
• PSA: 88.62000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 2.19320
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

95% ^*data from raw suppliers

Amino[4-(methylsulfanyl)phenyl]aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C(C(=O)O)N

Technology Process of Amino[4-(methylsulfanyl)phenyl]acetic acid

There total 4 articles about Amino[4-(methylsulfanyl)phenyl]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: 41.0%

DL-N-benzoyl-2-<4-(methylthio)phenyl>glycine (76590-60-8) → DL-C-p-Methylmercaptophenylglycin (7292-80-0)

Guidance literature:

With hydrogenchloride; for 4h; Heating;

DOI:10.1021/jm00136a009

Reference yield:

trimethylsilyl cyanide (7677-24-9) + 4-(Methylthio)benzaldehyde (3446-89-7) → DL-C-p-Methylmercaptophenylglycin (7292-80-0)

Guidance literature:

trimethylsilyl cyanide; 4-(Methylthio)benzaldehyde; zinc(II) iodide; at 20 ℃; for 18h;

With ammonia; In methanol; at 45 ℃; for 2h;

With hydrogenchloride; In water; at 110 ℃; for 5h;

Reference yield:

methyl-phenyl-thioether (100-68-5) → DL-C-p-Methylmercaptophenylglycin (7292-80-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / conc. H₂SO₄ / acetic acid / Ambient temperature

2: 41 percent / aq. conc. HCl / 4 h / Heating

With hydrogenchloride; sulfuric acid; In acetic acid;

DOI:10.1021/jm00136a009

upstream raw materials:

DL-N-benzoyl-2-<4-(methylthio)phenyl>glycine

methyl-phenyl-thioether

trimethylsilyl cyanide

4-(Methylthio)benzaldehyde

Downstream raw materials:

tert-butoxycarbonylamino-(4-methylsulfanyl-phenyl)-acetic acid