4-Methoxypyrimidine-2-carbonitrile

Base Information

• Chemical Name: 4-Methoxypyrimidine-2-carbonitrile
• CAS No.: 94789-37-4
• Molecular Formula: C₆H₅N₃O
• Molecular Weight: 135.125
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID90529417
• Nikkaji Number: J1.542.700K
• Wikidata: Q72458474
• Mol file: 94789-37-4.mol

Synonyms:4-METHOXYPYRIMIDINE-2-CARBONITRILE;94789-37-4;2-CYANO-4-METHOXYPYRIMIDINE;2-Pyrimidinecarbonitrile, 4-methoxy-;MFCD13705422;SCHEMBL3509231;DTXSID90529417;POLUXOCVEJOPOJ-UHFFFAOYSA-N;4-methoxy-pyrimidine-2-carbonitrile;AKOS015916808;PB21341;AS-51012;SY099802;CS-0050814;EN300-138071;P11691;A859269

Chemical Property of 4-Methoxypyrimidine-2-carbonitrile

Chemical Property:

• Boiling Point: 294.0±32.0 °C(Predicted)
• PKA: -1.74±0.20(Predicted)
• PSA: 58.80000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 0.35688
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 135.043261791
• Heavy Atom Count: 10
• Complexity: 150

Purity/Quality:

97% ^*data from raw suppliers

4-methoxypyrimidine-2-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=NC(=NC=C1)C#N

Technology Process of 4-Methoxypyrimidine-2-carbonitrile

There total 5 articles about 4-Methoxypyrimidine-2-carbonitrile 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: 92.0%

potassium cyanide + 2-chloro-4-methoxypyrimidine (22536-63-6) → 4-methoxypyrimidine-2-carbonitrile (94789-37-4)

Guidance literature:

With 3-quinuclidinol; In dimethyl sulfoxide; at 60 ℃; for 2.5h;

DOI:10.1016/j.tetlet.2014.07.033

Reference yield: 86.0%

trimethylsilyl cyanide (7677-24-9) + 4-Methoxypyrimidine 1-oxide (17758-55-3) → 4-methoxypyrimidine-2-carbonitrile (94789-37-4)

Guidance literature:

With triethylamine; In acetonitrile; for 4h; Ambient temperature;

DOI:10.1055/s-1984-30932

Reference yield: 50.0%

2-chloro-4-methoxypyrimidine (22536-63-6) + dicyanozinc (557-21-1) → 4-methoxypyrimidine-2-carbonitrile (94789-37-4)

Guidance literature:

2-chloro-4-methoxypyrimidine; dicyanozinc; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃; for 6h;

With ammonia; In water; ethyl acetate; N,N-dimethyl-formamide; at 20 ℃;

upstream raw materials:

trimethylsilyl cyanide

4-Methoxypyrimidine 1-oxide

2-chloro-4-methoxypyrimidine

dicyanozinc