1-(3-Bromopyridin-4-YL)ethanone

Base Information

• Chemical Name: 1-(3-Bromopyridin-4-YL)ethanone
• CAS No.: 111043-06-2
• Molecular Formula: C7H6BrNO
• Molecular Weight: 200.035
• Hs Code.: 2933399090
• European Community (EC) Number: 859-695-1
• DSSTox Substance ID: DTXSID90549610
• Wikidata: Q82428714
• Mol file: 111043-06-2.mol

Synonyms:1-(3-BROMOPYRIDIN-4-YL)ETHANONE;111043-06-2;4-ACETYL-3-BROMOPYRIDINE;1-(3-Bromo-pyridin-4-yl)-ethanone;1-(3-BROMOPYRIDIN-4-YL)ETHAN-1-ONE;MFCD00128861;1-(3-Bromo-4-pyridinyl)ethanone;SCHEMBL782625;DTXSID90549610;JCSJIVMVXJQSDE-UHFFFAOYSA-N;AMY23940;AKOS016003850;PB12099;AS-33680;SY029921;CS-0052892;EN300-100344;A894812;1-(3-broMo-4-pyridinyl)ethanone;4-Acetyl-3-bromopyridine

Chemical Property of 1-(3-Bromopyridin-4-YL)ethanone

Chemical Property:

• Boiling Point: 265.0±25.0 °C(Predicted)
• PKA: 1.17±0.18(Predicted)
• PSA: 29.96000
• Density: 1.534±0.06 g/cm3(Predicted)
• LogP: 2.04670
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 198.96328
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(3-Bromopyridin-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C=NC=C1)Br

Technology Process of 1-(3-Bromopyridin-4-YL)ethanone

There total 13 articles about 1-(3-Bromopyridin-4-YL)ethanone 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: 100.0%

methyl magnesium iodide (917-64-6) + 2-bromo-N-methyl-N-(methyloxy)-4-pyridinecarboxamide (656257-69-1) → 1-(2-bromo-4-pyridinyl)ethanone (111043-06-2)

Guidance literature:

methyl magnesium iodide; 2-bromo-N-methyl-N-(methyloxy)-4-pyridinecarboxamide; In tetrahydrofuran; diethyl ether; at 0 - 5 ℃; for 2h;

With water; ammonium chloride; In tetrahydrofuran; diethyl ether;

Reference yield: 94.0%

2-bromo-N-methyl-N-(methyloxy)-4-pyridinecarboxamide (656257-69-1) + methylmagnesium bromide (75-16-1) → 1-(2-bromo-4-pyridinyl)ethanone (111043-06-2)

Guidance literature:

In tetrahydrofuran; hexane; at 0 ℃;

DOI:10.1021/jm901457w

Reference yield: 65.0%

3-bromo-N-methyl-N-(methyloxy)-4-pyridinecarboxamide (909532-61-2) + methylmagnesium bromide (75-16-1) → 1-(3-bromopyridin-4-yl)ethan-1-one (111043-06-2)

Guidance literature:

In tetrahydrofuran; hexane; at 0 ℃;

DOI:10.1021/jm901457w

upstream raw materials:

methyl (4-pyridyl) ketone

acetyl hypofluorite

diethyl (ethoxymagnesio)malonate

3-Bromoisonicotinoyl chloride

Downstream raw materials:

2-(2-bromopyridin-4-yl)-propan-2-ol

4-(3-ethyl-4-pyridinyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine

4-(3-ethynyl-4-pyridinyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine

3-(4-{2-[(3-methylphenyl)amino]-1,3-thiazol-4-yl}-3-pyridinyl)-1-propanol

Refernces

• 1、 -. "TYK2 INHIBITORS AND USES THEREOF". Paragraph 00398-00399. . Retrieved 2020/06/19.
• 2、 -. "FARNESOID X RECEPTOR AGONISTS AND USES THEREOF". Paragraph 0722. . Retrieved 2020/04/24.