Isopropyl 5-bromonicotinamide

Base Information

• Chemical Name: Isopropyl 5-bromonicotinamide
• CAS No.: 104290-45-1
• Molecular Formula: C₉H₁₁BrN₂O
• Molecular Weight: 243.103
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID90415407
• Wikidata: Q82224326
• ChEMBL ID: CHEMBL4997895
• Mol file: 104290-45-1.mol

Synonyms:104290-45-1;ISOPROPYL 5-BROMONICOTINAMIDE;5-Bromo-N-isopropylnicotinamide;5-bromo-N-propan-2-ylpyridine-3-carboxamide;5-BROMO-N-ISOPROPYLPYRIDINE-3-CARBOXAMIDE;CHEMBL4997895;SCHEMBL13702135;DTXSID90415407;MFCD06016757;STK782134;AKOS005620279;SB55233;BS-25247;CS-0194914;FT-0705720;5-bromo-N-(propan-2-yl)pyridine-3-carboxamide;E89820;5-Bromo-N-(1-methylethyl)-3-pyridinecarboxamide;A896257;Z27645564

Chemical Property of Isopropyl 5-bromonicotinamide

Chemical Property:

• PSA: 41.99000
• LogP: 2.37320
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 242.00548
• Heavy Atom Count: 13
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

Isopropyl5-bromonicotinamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=O)C1=CC(=CN=C1)Br
• Uses: Isopropyl 5-bromonicotinamide

Technology Process of Isopropyl 5-bromonicotinamide

There total 2 articles about Isopropyl 5-bromonicotinamide 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: 88.0%

5-bromonicotinoyl chloride (39620-02-5) + isopropylamine (75-31-0) → 5-bromo-N-isopropylnicotinamide (104290-45-1)

Guidance literature:

With potassium carbonate; In dichloromethane; water; at 20 ℃; Inert atmosphere;

DOI:10.1039/c5ob00430f

Reference yield:

5-bromo-3-pyridinecarboxylic acid (20826-04-4) → 5-bromo-N-isopropylnicotinamide (104290-45-1)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 2 h / 20 °C / Inert atmosphere

2: potassium carbonate / dichloromethane; water / 20 °C / Inert atmosphere

With thionyl chloride; potassium carbonate; In dichloromethane; water;

DOI:10.1039/c5ob00430f

Reference yield:

3-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenylamine (631911-01-8) + 5-bromo-N-isopropylnicotinamide (104290-45-1) → C16H19N3O

Guidance literature:

With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); potassium carbonate; In 1,4-dioxane; at 110 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1016/j.bmcl.2021.128058

upstream raw materials:

5-bromonicotinoyl chloride

isopropylamine

5-bromo-3-pyridinecarboxylic acid

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