6-MERCAPTONICOTINIC ACID

Base Information

• Chemical Name: 6-MERCAPTONICOTINIC ACID
• CAS No.: 17624-07-6
• Molecular Formula: C6H5 N O2 S
• Molecular Weight: 155.177
• Hs Code.: 2933399090
• European Community (EC) Number: 241-599-0,627-799-4
• DSSTox Substance ID: DTXSID50170101
• Nikkaji Number: J82.652I
• ChEMBL ID: CHEMBL2228304
• Mol file: 17624-07-6.mol

Synonyms:Nicotinicacid, 6-mercapto- (8CI); 2-Mercaptopyridine-5-carboxylic acid;5-Carboxy-2-mercaptopyridine; 5-Carboxy-2-thiopyridone;6-Mercapto-3-pyridinecarboxylic acid; 6-Mercaptonicotinic acid

Chemical Property of 6-MERCAPTONICOTINIC ACID

Chemical Property:

• Vapor Pressure: 0.00377mmHg at 25°C
• Melting Point: 260-262 °C (dec.)(lit.)
• Boiling Point: 259.9 °C at 760 mmHg
• PKA: 5.88±0.20(Predicted)
• Flash Point: 111 °C
• PSA: 88.99000
• Density: 1.49 g/cm³
• LogP: 1.06850
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.00409958
• Heavy Atom Count: 10
• Complexity: 242

Purity/Quality:

99% ^*data from raw suppliers

6-MERCAPTONICOTINIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 6-MERCAPTONICOTINIC ACID

There total 3 articles about 6-MERCAPTONICOTINIC 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: 30.0%

6,6'-dithionicotinic acid (15658-35-2) → 6-Mercapto-nicotinic acid (17624-07-6,92823-43-3)

Guidance literature:

With sodium citrate; titanium(III) chloride; In ethanol; water; acetic acid; pH 4.5 to 6.O;

Reference yield:

6-Chloro-3-pyridinecarboxylic acid (5326-23-8) → 6-Mercapto-nicotinic acid (17624-07-6,92823-43-3)

Guidance literature:

With methanol; potassium hydrosulfide; at 130 ℃;

Reference yield:

→ 6-Mercapto-nicotinic acid (17624-07-6,92823-43-3)

Guidance literature:

Chlorid VI, KSH;

upstream raw materials:

6-Chloro-3-pyridinecarboxylic acid

6,6'-dithionicotinic acid

Downstream raw materials:

N-(4-fluoro-3-nitro-phenyl)-6-mercapto-nicotinamide

N-benzyl-6-mercapto-nicotinamide

[5-(4-iodo-phenylcarbamoyl)-pyridin-2-ylsulfanyl]-acetic acid ethyl ester

[5-(2-azido-phenylcarbamoyl)-pyridin-2-ylsulfanyl]-acetic acid ethyl ester