3-Pyridylmethyl isothiocyanate

Base Information

• Chemical Name: 3-Pyridylmethyl isothiocyanate
• CAS No.: 36810-90-9
• Molecular Formula: C7H6N2S
• Molecular Weight: 150.204
• Hs Code.: 2933399090
• European Community (EC) Number: 253-225-3
• UNII: A1PWS1V11M
• DSSTox Substance ID: DTXSID50190288
• Nikkaji Number: J332.362E
• Mol file: 36810-90-9.mol

Synonyms:3-(isothiocyanatomethyl)pyridine;36810-90-9;3-Pyridylmethyl isothiocyanate;A1PWS1V11M;3-picolyl isothiocyanate;EINECS 253-225-3;UNII-A1PWS1V11M;3-Picolylisothiocyanate;SCHEMBL1027113;DTXSID50190288;BDSYDRBQHFQOQG-UHFFFAOYSA-N;MFCD00175166;Pyridine, 3-(isothiocyanatomethyl)-;AKOS000122533;EN300-01268;A823377

Chemical Property of 3-Pyridylmethyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00704mmHg at 25°C
• Melting Point: 171-172°C
• Refractive Index: 1.594
• Boiling Point: 278.9 °C at 760 mmHg
• Flash Point: 122.4 °C
• PSA: 57.34000
• Density: 1.11 g/cm³
• LogP: 2.64250
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 150.02516937
• Heavy Atom Count: 10
• Complexity: 141

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Isothiocyanatomethyl)pyridine 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)CN=C=S

Technology Process of 3-Pyridylmethyl isothiocyanate

There total 7 articles about 3-Pyridylmethyl isothiocyanate 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: 91.0%

3-Aminomethylpyridine (3731-52-0) + di-2-pyridyl thionocarbonate (96989-50-3) → 3-(isothiocyanatomethyl)pyridine (36810-90-9)

Guidance literature:

In dichloromethane; at 20 ℃; for 24h;

Reference yield: 61.0%

3-Aminomethylpyridine (3731-52-0) + thiophosgene (463-71-8) → 3-(isothiocyanatomethyl)pyridine (36810-90-9)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 2h; Cooling with ice;

DOI:10.3390/molecules23020252

Reference yield:

C10H12N2O2S2 → 3-(isothiocyanatomethyl)pyridine (36810-90-9)

Guidance literature:

With triethylamine; In 1,4-dioxane; chloroform; Ambient temperature;

upstream raw materials:

3-Aminomethylpyridine

di-2-pyridyl thionocarbonate

Pyridin-3-ylmethyl-dithiocarbamic acid; compound with triethyl-amine

thiophosgene

Downstream raw materials:

3-(pyridin-3-ylmethyl)-2-thioxothiazolidin-4-one

1-(4-chlorobenzyl)-3-pyridin-3-ylmethylthiourea

N-cyclohexyl-N-(2-morpholinoethoxy)-7-(3-(pyridin-3-ylmethyl)thioureido)heptanamide

2-(4-chlorophenoxy)-N-([(pyridin-3-ylmethyl)carbamothioyl]amino)acetamide

Refernces

• 1、 Elseginy, Samia A.,Hamdy, Rania,Menon, Varsha,Almehdi, Ahmed M.,El-Awady, Raafat,Soliman, Sameh S.M.. "Design, synthesis, and computational validation of novel compounds selectively targeting HER2-expressing breast cancer". . . Retrieved 2020/11/09.
• 2、 -. "ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF". Paragraph 0316; 0330. . Retrieved 2015/10/05.