2-Phenylsulfanylpyridine-3-carboxylate

Base Information

• Chemical Name: 2-Phenylsulfanylpyridine-3-carboxylate
• CAS No.: 35620-72-5
• Molecular Formula: C12H9NO2S
• Molecular Weight: 231.27
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20956999
• Wikidata: Q82937171
• Mol file: 35620-72-5.mol

Synonyms:2-phenylsulfanylpyridine-3-carboxylate;DTXSID20956999;2-(phenylthio)-3-pyridinecarboxylate;2-(phenylsulfanyl)pyridine-3-carboxylate;A822907

Chemical Property of 2-Phenylsulfanylpyridine-3-carboxylate

Chemical Property:

• Vapor Pressure: 2.29E-07mmHg at 25°C
• Melting Point: 165 °C
• Boiling Point: 407.4 °C at 760 mmHg
• Flash Point: 200.2 °C
• PSA: 75.49000
• Density: 1.37 g/cm³
• LogP: 2.93100
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.02757467
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

98%min ^*data from raw suppliers

2-(Phenylthio)nicotinic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)[O-]

Technology Process of 2-Phenylsulfanylpyridine-3-carboxylate

There total 1 articles about 2-Phenylsulfanylpyridine-3-carboxylate 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: 97.0%

2-chloronicotinic acid (2942-59-8) + thiophenol (108-98-5) → 2-(phenylthio)nicotinic acid (35620-72-5)

Guidance literature:

With potassium carbonate; In water; at 180 ℃; for 2h;

DOI:10.1007/s11164-012-0494-0

Reference yield: 100.0%

2-(phenylthio)nicotinic acid (35620-72-5) → 2-(phenylthio)nicotinoyl chloride (165249-92-3)

Guidance literature:

With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 0.0833333h; Inert atmosphere;

DOI:10.1021/ml400040v

Reference yield: 71.0%

2-(phenylthio)nicotinic acid (35620-72-5) + α-(aminomethyl)-4-[2-(1-methylethoxy)phenyl]-1-piperazineethanol (239807-63-7) → N-{2-hydroxy-3-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-propyl}-2-phenylsulfanyl-nicotinamide

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; dmap; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1016/S0968-0896(00)00151-6

upstream raw materials:

2-chloronicotinic acid

thiophenol

Downstream raw materials:

N-[[4-(4-phenyl-piperazin-1-yl)tetrahydro-2H-pyran-4-yl]methyl]-2-(phenylthio)nicotinamide

2-(phenylthio)nicotinoyl chloride

Refernces

• 1、 Li, Zhenghua,Xiao, Shangyou,Liang, Ronghui,Xia, Zhining. "Synthesis of 2-(arylamino)nicotinic acids in high-temperature water". . p. 1691 - 1697. Retrieved 2012/10/29.