2-(Pyridin-4-YL)acetonitrile

Base Information

• Chemical Name: 2-(Pyridin-4-YL)acetonitrile
• CAS No.: 13121-99-8
• Molecular Formula: C7H6 N2
• Molecular Weight: 118.138
• Hs Code.: 2933399090
• European Community (EC) Number: 816-873-3
• DSSTox Substance ID: DTXSID10399437
• Nikkaji Number: J515.684J
• Wikidata: Q72504043
• Mol file: 13121-99-8.mol

Synonyms:13121-99-8;Pyridin-4-yl-acetonitrile;4-Pyridylacetonitrile;2-(PYRIDIN-4-YL)ACETONITRILE;4-Pyridineacetonitrile;2-pyridin-4-ylacetonitrile;pyridin-4-ylacetonitrile;MFCD03412601;pyridine-4-acetonitrile;2-(4-Pyridyl)acetonitrile;4-Pyridylacetonitrilehydrochloride;4-cyanomethyl-pyridine;SCHEMBL254403;DTXSID10399437;BMVSAKPRNWZCPG-UHFFFAOYSA-N;AMY22574;STL168052;AKOS000159461;SB52364;BS-13013;SY012818;CS-0130528;FT-0649715;EN300-29628

Chemical Property of 2-(Pyridin-4-YL)acetonitrile

Chemical Property:

• Vapor Pressure: 0.0135mmHg at 25°C
• Melting Point: 52-53 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 258.8°C at 760 mmHg
• PKA: 4.49±0.10(Predicted)
• Flash Point: 99.3°C
• PSA: 36.68000
• Density: 1.085g/cm³
• LogP: 1.14768
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Water Solubility.: Slightly soluble in water.
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.053098200
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

2-(Pyridin-4-yl)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1CC#N
• Uses: A pyridine derivative used in the preparation of inhibitors of Acyl CoA, cholesterol acyltransferase as well as bone morphogenetic protein (BMP) signaling inhibitors.

Technology Process of 2-(Pyridin-4-YL)acetonitrile

There total 1 articles about 2-(Pyridin-4-YL)acetonitrile 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:

3-Bromopyridine (626-55-1,163928-56-1) + acetonitrile (75-05-8,26809-02-9) → 3-pyridinylacetonitrile (6443-85-2) + pyridin-4-ylacetonitrile (13121-99-8)

Guidance literature:

With sodium amide; sodium t-butanolate; Yield given. Multistep reaction. Yields of byproduct given; 1) DME, 40 deg C, 2 h 2) -40 deg C, 15 h;

DOI:10.1016/S0040-4039(00)97309-X

Reference yield: 98.0%

4-fluoro-N-hydroxybenzimidoyl chloride (42202-95-9) + pyridin-4-ylacetonitrile (13121-99-8) → 3-(4-fluorophenyl)-4-(pyridin-4-yl)isoxazol-5-amine (262364-88-5)

Guidance literature:

With sodium; In tetrahydrofuran; ethanol; at 0 - 20 ℃; for 1h;

DOI:10.1016/j.bmc.2014.05.045

Reference yield: 92.5%

pyridin-4-ylacetonitrile (13121-99-8) + phthalonitrile (91-15-6) → 2-(4-pyridyl)acetylbenzoic acid

Guidance literature:

pyridin-4-ylacetonitrile; phthalonitrile; With potassium tert-butylate; In tetrahydrofuran; at 40 - 60 ℃; for 5h;

With water; In tetrahydrofuran; at 90 - 95 ℃; for 2h;

upstream raw materials:

3-Bromopyridine

acetonitrile

Downstream raw materials:

Pyridyl-(4)-essigsaeure-thioamid

pyridin-4-yl-acetic acid ethyl ester

3-Phenyl-4-pyridin-4-yl-isoxazol-5-ylamine

4-Amino-5-(4-pyridyl)-pyrimidin

Refernces