4-Amino-3-mercaptobenzoic acid

Base Information

• Chemical Name: 4-Amino-3-mercaptobenzoic acid
• CAS No.: 14543-45-4
• Molecular Formula: C7H7NO2S
• Molecular Weight: 169.204
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20344579
• Nikkaji Number: J1.407.661A
• Wikidata: Q72438581
• Mol file: 14543-45-4.mol

Synonyms:4-Amino-3-mercaptobenzoic acid;14543-45-4;4-Amino-3-sulfanylbenzoic acid;3-Mercapto-4-aminobenzoic Acid;4-amino-3-mercaptobenzoicacid;Benzoic acid, 4-amino-3-mercapto-;SCHEMBL76426;3-mercapto-4-amino-benzoic acid;4-amino-3-mercapto-benzoic acid;4-amino-3-sulfanyl-benzoic acid;DTXSID20344579;4-Amino-3-sulfanylbenzoic acid #;BBL030856;MFCD07787433;STK802267;AKOS006284942;AC-22975;CS-0096381;FT-0600631;D75733;EN300-102436;A808369

Chemical Property of 4-Amino-3-mercaptobenzoic acid

Chemical Property:

• Vapor Pressure: 1.46E-06mmHg at 25°C
• Melting Point: 290 °C (decomp)
• Refractive Index: 1.708
• Boiling Point: 383.333 °C at 760 mmHg
• PKA: 4.61±0.10(Predicted)
• Flash Point: 185.633 °C
• PSA: 102.12000
• Density: 1.448 g/cm³
• LogP: 1.83690
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.01974964
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99.9% ^*data from raw suppliers

4-Amino-3-mercaptobenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)S)N

Technology Process of 4-Amino-3-mercaptobenzoic acid

There total 12 articles about 4-Amino-3-mercaptobenzoic 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: 96.0%

4-amino-3-thiocyanatobenzoic acid (18330-64-8) → 4-amino-3-mercaptobenzoic acid (14543-45-4)

Guidance literature:

With sodium sulfide; In ethanol; water; at 90 ℃; for 2h;

Reference yield: 90.0%

2-aminobenzo[d]thiazole-6-carboxylic acid methyl ester (66947-92-0) → 4-amino-3-mercaptobenzoic acid (14543-45-4)

Guidance literature:

With water; potassium hydroxide; for 16h; Inert atmosphere;

Reference yield: 76.0%

2-amino-6-cyanobenzthiazole (19759-66-1) → 4-amino-3-mercaptobenzoic acid (14543-45-4)

Guidance literature:

With sodium hydroxide; for 72h; Heating;

upstream raw materials:

2-aminobenzothiazole-6-carboxylic acid hydrochloride

2-amino-6-cyanobenzthiazole

4-Aminobenzonitrile

4-amino-3-thiocyanatobenzoic acid

Downstream raw materials:

2-(4-nitrophenyl)-1,3-benzothiazole-6-carboxylic acid

2-phenyl-1,3-benzothiazole-6-carboxylic acid

2-methyl-1,3-benzothiazole-6-carboxylic acid

2-oxo-2,3-dihydro-1,3-benzothiazole-6-carboxylic acid

Refernces

• 1、 -. "NOVEL 2-AMINO-PYRIDINE AND 2-AMINO-PYRIMIDINE DERIVATIVES AND MEDICINAL USE THEREOF". Paragraph 0243-0244. . Retrieved 2017/03/14.
• 2、 -. "NOVEL DOPAMINE D3 RECEPTOR LIGANDS, THE PREPARATION AND USE THEREOF". Page/Page column 16. . Retrieved 2011/09/12.