2-(Propylthio)nicotinic acid

Base Information

• Chemical Name: 2-(Propylthio)nicotinic acid
• CAS No.: 175135-22-5
• Molecular Formula: C9H11NO2S
• Molecular Weight: 197.258
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID30379074
• Wikidata: Q82168736
• ChEMBL ID: CHEMBL1333196
• Mol file: 175135-22-5.mol

Synonyms:2-(propylthio)nicotinic acid;175135-22-5;2-(N-propylthio)nicotinic acid;2-propylsulfanylpyridine-3-carboxylic acid;Maybridge1_001579;3-Pyridinecarboxylicacid, 2-(propylthio)-;2-(propylsulfanyl)pyridine-3-carboxylic acid;2-(propylthio)nicotinicacid;Oprea1_716494;MLS000849768;2-propylsulfanyl-nicotinic acid;SCHEMBL3093813;CHEMBL1333196;HMS545P17;DTXSID30379074;CHEBI:167828;HMS2808C08;MFCD00051682;AKOS000143882;SB54115;2-propylsulanylpyridine-3-carboxylic acid;SMR000455786;TS-00319;CS-0320818;FT-0608884;W-206084

Chemical Property of 2-(Propylthio)nicotinic acid

Chemical Property:

• Vapor Pressure: 1.8E-05mmHg at 25°C
• Melting Point: 159 °C
• Boiling Point: 349.1 °C at 760 mmHg
• Flash Point: 164.9 °C
• PSA: 75.49000
• Density: 1.25 g/cm³
• LogP: 2.28190
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

97% ^*data from raw suppliers

2-(Propylthio)nicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSC1=C(C=CC=N1)C(=O)O
• Uses: 2-(Propylthio)nicotinic Acid is a reagent used in the synthesis of product inhibitors of glucose transporters 1 and 3.

Technology Process of 2-(Propylthio)nicotinic acid

There total 2 articles about 2-(Propylthio)nicotinic 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%

→ 2-propylsulfanylnicotinic acid (175135-22-5)

Guidance literature:

With sodium hydroxide; In methanol; water; at 0 ℃; for 0.5h;

In methanol; water; at 80 ℃; for 16h;

Reference yield: 90.0%

3-carboxy-2-mercaptopyridine (38521-46-9) + 1-iodo-propane (107-08-4) → 2-propylsulfanylnicotinic acid (175135-22-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 25 ℃; for 12h;

Reference yield: 66.0%

4,4-difluorocyclohexylamine hydrochloride (675112-70-6) + 2-propylsulfanylnicotinic acid (175135-22-5) → N-(4,4-difluorocyclohexyl)-2-propylsulfanylpyridine-3-carboxamide (1383624-85-8)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 25 ℃; for 18h;

DOI:10.1021/jm300592r

upstream raw materials:

3-carboxy-2-mercaptopyridine

1-iodo-propane

Downstream raw materials:

N-cyclohexyl-2-propylsulfanylpyridine-3-carboxamide

N-cyclohexyl-N-methyl-2-propylsulfanylpyridine-3-carboxamide

C₉H₁₀ClNOS

N-(4,4-difluorocyclohexyl)-2-propylsulfanylpyridine-3-carboxamide