2-(Methylthio)nicotinoyl chloride

Base Information

• Chemical Name: 2-(Methylthio)nicotinoyl chloride
• CAS No.: 97936-43-1
• Molecular Formula: C7H6 Cl N O S
• Molecular Weight: 187.65
• Hs Code.: 2933399990
• DSSTox Substance ID: DTXSID20379068
• Nikkaji Number: J308.025K
• Wikidata: Q82168732
• Mol file: 97936-43-1.mol

Synonyms:97936-43-1;2-(METHYLTHIO)NICOTINOYL CHLORIDE;2-methylsulfanylpyridine-3-carbonyl chloride;2-(METHYLTHIO)NICOTINYL CHLORIDE;2-(Methylsulfanyl)nicotinoyl chloride;2-(METHYLTHIO)PYRIDINE-3-CARBONYL CHLORIDE;2-(methylthio)-3-pyridinecarbonyl chloride;2-(methylsulfanyl)pyridine-3-carbonyl chloride;SCHEMBL934289;DTXSID20379068;OCEMBWMMHUSVMT-UHFFFAOYSA-N;2 -(methylthio)nicotinoyl chloride;MFCD00051678;AKOS004911211;2-(METHYLTHIO)NICOTINOYLCHLORIDE;BP-10693;PS-10768;3-Pyridinecarbonylchloride,2-(methylthio)-;FT-0608865;A845766

Chemical Property of 2-(Methylthio)nicotinoyl chloride

Chemical Property:

• Vapor Pressure: 0.00164mmHg at 25°C
• Melting Point: 88-91°C
• Boiling Point: 294.2°C at 760 mmHg
• Flash Point: 131.8°C
• PSA: 55.26000
• Density: 1.35g/cm³
• LogP: 2.18250
• Sensitive.: Moisture Sensitive
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.9858627
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

97% ^*data from raw suppliers

2-(methylthio)nicotinoylchloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C=CC=N1)C(=O)Cl
• Uses: 2-(Methylthio)nicotinoyl Chloride is used in preparation of benzamides as Bcl-3 inhibitors.

Technology Process of 2-(Methylthio)nicotinoyl chloride

There total 5 articles about 2-(Methylthio)nicotinoyl chloride 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: 58.0%

2-(methylthio)nicotinic acid (74470-23-8) → 2-methylthio-3-pyridinecarbonyl chloride (97936-43-1)

Guidance literature:

With thionyl chloride;

DOI:10.1039/b9nj00528e

Reference yield:

2-chloronicotinic acid (2942-59-8) → 2-methylthio-3-pyridinecarbonyl chloride (97936-43-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 55 percent / aq. ethanol / 6 h / Heating

2: 85 percent / potassium hydroxide / dimethylsulfoxide; H₂O / 0.5 h / 30 °C

3: thionyl chloride / 1.5 h / Heating

With potassium hydroxide; thionyl chloride; In ethanol; water; dimethyl sulfoxide;

Reference yield:

1,2-dihydro-2-thioxo-3-pyridine carboxylic scid (38521-46-9) → 2-methylthio-3-pyridinecarbonyl chloride (97936-43-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / potassium hydroxide / dimethylsulfoxide; H₂O / 0.5 h / 30 °C

2: thionyl chloride / 1.5 h / Heating

With potassium hydroxide; thionyl chloride; In water; dimethyl sulfoxide;

upstream raw materials:

2-(methylthio)nicotinic acid

2-chloronicotinic acid

1,2-dihydro-2-thioxo-3-pyridine carboxylic scid

3-carboxy-2-mercaptopyridine

Downstream raw materials:

N-(4-methoxyphenyl)-2-(methylthio)nicotinamide

2-(methylthio)-N-phenylnicotinamide

N-(2-fluorophenyl)-2-(methylthio)nicotinamide

N-(2-chlorophenyl)-2-(methylthio)nicotinamide