2-Isothiocyanatopyridine

Base Information

• Chemical Name: 2-Isothiocyanatopyridine
• CAS No.: 52648-45-0
• Molecular Formula: C6H4 N2 S
• Molecular Weight: 136.177
• Hs Code.: 2933399090
• European Community (EC) Number: 258-068-4
• NSC Number: 202616
• DSSTox Substance ID: DTXSID20200621
• Nikkaji Number: J295.757D
• ChEMBL ID: CHEMBL1607857
• Mol file: 52648-45-0.mol

Synonyms:2-isothiocyanatopyridine;52648-45-0;2-Pyridyl isothiocyanate;EINECS 258-068-4;SMR000344772;NSC202616;2-pyridylisothiocyanate;pyridyl isothiocya-nate;2-isothiocyanato-pyridine;Pyridin-2-yl isothiocyanate;MLS000877460;MLS001003248;SCHEMBL1477433;CHEMBL1607857;DTXSID20200621;HMS1756C03;HMS2203N13;HMS3329E07;CCA64845;CS-B0261;MFCD01074884;AKOS005198867;NSC 202616;NSC-202616;NCGC00246095-01;NCGC00246095-02;CS-13413;FT-0613397;J-650049;3-(3,5-Dichlorophenyl)-1-(3,5-dichlorophenyl)-1-hydroxyurea

Chemical Property of 2-Isothiocyanatopyridine

Chemical Property:

• Vapor Pressure: 0.0286mmHg at 25°C
• Melting Point: 110-111 °C(Solv: acetone (67-64-1))
• Boiling Point: 253.8°Cat760mmHg
• PKA: 0.61±0.19(Predicted)
• Flash Point: 107.3°C
• PSA: 57.34000
• Density: 1.14g/cm³
• LogP: 1.81590
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 136.00951931
• Heavy Atom Count: 9
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

2-ISOTHIOCYANATOPYRIDINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Isothiocyanatopyridine

There total 9 articles about 2-Isothiocyanatopyridine 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:

2-aminopyridine (504-29-0) + thiophosgene (463-71-8) → 2-pyridylisothiocyanate (52648-45-0)

Guidance literature:

In dichloromethane; at 0 - 20 ℃; for 1h;

Reference yield:

2-aminopyridine (504-29-0) + 1,1'-Thiocarbonyldi-2(1H)-pyridone (102368-13-8) → 2-pyridylisothiocyanate (52648-45-0)

Guidance literature:

In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2017.01.058

Reference yield:

piperidine (110-89-4) + 4-methylphenyl N-(2-pyridyl)thionocarbamate (1148020-80-7) → 2-pyridylisothiocyanate (52648-45-0) + N-[N-(2-pyridyl)thiocarbamoyl]piperidine (40758-89-2)

Guidance literature:

With sodium perchlorate; water; In 1,4-dioxane; at 27 ℃; for 1h; pH=12;

DOI:10.1002/poc.1458

upstream raw materials:

2-aminopyridine

thiophosgene

pyridin-2-yl-dithiocarbamic acid methyl ester

3-(2-pyridyl)-pyrido<1,2-a>-1,3,5-triazine-2,4-dithione

Downstream raw materials:

1-Propyl-3-(2-pyridyl)thiourea

3-Ethyl-4-phenyl-3,4-dihydro-pyrido[1,2-a][1,3,5]triazine-2-thione

5,5-dimethyl-2-phenyl-4-(2-pyridyl)-1,2,4-triazolidine-3-thione

N-2-chlorbenzolsulfonyl-N-pyridylthioharnstoff

Refernces

• 1、 Iwuagwu, Christiana,King, Dalton,McDonald, Ivar M.,Cook, James,Zusi, F. Christopher,Hill, Matthew D.,Mate, Robert A.,Fang, Haiquan,Knox, Ronald,Gallagher, Lizbeth,Post-Munson Amy Easton, Debra,Miller, Regina,Benitex, Yulia,Siuciak, Judy,Lodge, Nicholas,Zaczek, Robert,Morgan, Daniel,Bristow, Linda,Macor, John E.,Olson, Richard E.. "Design and synthesis of a novel series of 4-heteroarylamino-1′-azaspiro[oxazole-5,3′-bicyclo[2.2.2]octanes as α7 nicotinic receptor agonists 2. Development of 4-heteroaryl SAR". supporting information. p. 1261 - 1266. Retrieved 2017/06/19.
• 2、 Luo, Rusong,Laitinen, Tuomo,Teng, Liyan,Nevalainen, Tapio,Lahtela-Kakkonen, Maija,Zheng, Baofu,Wang, Honghai,Poso, Antti,Zhang, Xuelian. "Synthesis and biological evaluation of arylthiourea derivatives with antitubercular activity". . p. 640 - 650. Retrieved 2013/08/23.