Methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Base Information

• Chemical Name: Methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• CAS No.: 292853-20-4
• Molecular Formula: C20H22BrNO3
• Molecular Weight: 404.304
• European Community (EC) Number: 661-252-0
• Mol file: 292853-20-4.mol

Synonyms:methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate;292853-20-4;Oprea1_483194;Oprea1_539053;SCHEMBL1355090;STK366729;AKOS000650634;CCG-104183;METHYL 4-(4-BROMOPHENYL)-2,7,7-TRIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBOXYLATE

Chemical Property of Methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 403.07831
• Heavy Atom Count: 25
• Complexity: 654

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)Br)C(=O)OC

Technology Process of Methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

There total 2 articles about Methyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate 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: 98.0%

ethyl acetoacetate (141-97-9) + dimedone (126-81-8) + 4-bromo-benzaldehyde (1122-91-4) → methyl 4‐(4‐bromophenyl)‐1,4,5,6,7,8‐hexahydro‐2,7,7‐trimethyl‐5‐oxoquinoline‐3‐carboxylate (292853-20-4)

Guidance literature:

With ammonium acetate; In neat (no solvent); at 80 ℃; for 0.333333h; Green chemistry;

DOI:10.1002/aoc.3938

Reference yield: 95.0%

dimedone (126-81-8) + acetoacetic acid methyl ester (105-45-3) + 4-bromo-benzaldehyde (1122-91-4) → methyl 4‐(4‐bromophenyl)‐1,4,5,6,7,8‐hexahydro‐2,7,7‐trimethyl‐5‐oxoquinoline‐3‐carboxylate (292853-20-4)

Guidance literature:

With BiFeO₃; ammonium acetate; In neat (no solvent); for 0.0166667h; Reflux;

DOI:10.1002/aoc.4357

Reference yield:

cyclohexylboronic acid (4441-56-9) + methyl 4‐(4‐bromophenyl)‐1,4,5,6,7,8‐hexahydro‐2,7,7‐trimethyl‐5‐oxoquinoline‐3‐carboxylate (292853-20-4) → C26H33NO3 (1408382-58-0)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,4-dioxane; water; at 150 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1021/jm301144g

upstream raw materials:

dimedone

acetoacetic acid methyl ester

4-bromo-benzaldehyde

ethyl acetoacetate

Downstream raw materials:

C₂₆H₃₃NO₃

C₂₇H₂₉NO₃

C₂₇H₂₆F₃NO₃

C₂₆H₂₆ClNO₃

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