5-Bromo-4-methylnicotinonitrile

Base Information

• Chemical Name: 5-Bromo-4-methylnicotinonitrile
• CAS No.: 890092-52-1
• Molecular Formula: C7H5BrN2
• Molecular Weight: 197.03
• Hs Code.: 2933399090
• European Community (EC) Number: 837-267-5
• DSSTox Substance ID: DTXSID70427649
• Mol file: 890092-52-1.mol

Synonyms:5-BROMO-4-METHYLNICOTINONITRILE;890092-52-1;5-bromo-4-methylpyridine-3-carbonitrile;5-bromo-3-cyano-4-methylpyridine;SCHEMBL3828623;DTXSID70427649;HVTPZRXPJRFYHD-UHFFFAOYSA-N;MFCD07439978;AKOS002666161;AS-39144;CS-0043021;EN300-187824;A861336;F1957-0028;Z1198173367

Chemical Property of 5-Bromo-4-methylnicotinonitrile

Chemical Property:

• Boiling Point: 256.1±35.0 °C(Predicted)
• PKA: 0.08±0.28(Predicted)
• PSA: 36.68000
• Density: 1.61±0.1 g/cm3(Predicted)
• LogP: 2.02418
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 195.96361
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

NLT 98% ^*data from raw suppliers

5-bromo-4-methylnicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=NC=C1C#N)Br

Technology Process of 5-Bromo-4-methylnicotinonitrile

There total 2 articles about 5-Bromo-4-methylnicotinonitrile 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: 48.0%

3,5-dibromo-4-methyl-pyridine (3430-23-7) + ethyl 2-cyanoacetate (105-56-6) → 5-bromo-4-methylnicotinonitrile (890092-52-1)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; palladium diacetate; sodium hydride; 1,2-bis-(diphenylphosphino)ethane; potassium iodide; In N,N-dimethyl-formamide; at 130 ℃; for 22h; Inert atmosphere;

DOI:10.1021/ol3014914

Reference yield:

3,5-dibromo-4-methyl-pyridine (3430-23-7) + copper(l) cyanide → 5-bromo-4-methylnicotinonitrile (890092-52-1)

Guidance literature:

In N,N-dimethyl-formamide; at 150 ℃; for 6h;

upstream raw materials:

3,5-dibromo-4-methyl-pyridine

ethyl 2-cyanoacetate

Refernces

• 1、 -. "ALDOSTERONE SYNTHASE INHIBITORS". Page/Page column 56. . Retrieved 2012/11/13.