7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-carboxylate

Base Information

• Chemical Name: 7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-carboxylate
• CAS No.: 170143-39-2
• Molecular Formula: C₁₂H₈ClNO₅
• Molecular Weight: 281.652
• DSSTox Substance ID: DTXSID30703411
• Wikidata: Q82635569
• Mol file: 170143-39-2.mol

Synonyms:DTXSID30703411;JERBLEWVWBLVCO-UHFFFAOYSA-M;7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-carboxylate

Chemical Property of 7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-carboxylate

Chemical Property:

• PSA: 99.29000
• LogP: 0.33160
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 280.0012750
• Heavy Atom Count: 19
• Complexity: 467

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(NC2=C(C1=O)C=CC(=C2)Cl)C(=O)[O-]

Technology Process of 7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-carboxylate

There total 3 articles about 7-Chloro-3-(methoxycarbonyl)-4-oxo-1,4-dihydroquinoline-2-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: 60.0%

dimethyl 7-chloro-4-hydroxy-quinoline-2,3-dicarboxylate (349110-82-3,147494-01-7) → 3-carbomethoxy-7-chloro-4-hydroxyquinoline-2-carboxylic acid (170143-35-8,170143-39-2)

Guidance literature:

With sodium hydroxide; In water; at 60 ℃; for 1h;

DOI:10.1021/jm060212s

Reference yield:

2-amino-4-chloro-benzoic acid methyl ester (5900-58-3) → 3-carbomethoxy-7-chloro-4-hydroxyquinoline-2-carboxylic acid (170143-35-8,170143-39-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 47 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 11 h / Heating

2: 60 percent / aq. NaOH / H₂O / 1 h / 60 °C

With sodium hydroxide; potassium tert-butylate; In water; tert-butyl alcohol;

DOI:10.1021/jm060212s

Reference yield:

dimethyl acetylenedicarboxylate (762-42-5) → 3-carbomethoxy-7-chloro-4-hydroxyquinoline-2-carboxylic acid (170143-35-8,170143-39-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 47 percent / potassium tert-butoxide / 2-methyl-propan-2-ol / 11 h / Heating

2: 60 percent / aq. NaOH / H₂O / 1 h / 60 °C

With sodium hydroxide; potassium tert-butylate; In water; tert-butyl alcohol;

DOI:10.1021/jm060212s

upstream raw materials:

dimethyl 7-chloro-4-hydroxy-quinoline-2,3-dicarboxylate

2-amino-4-chloro-benzoic acid methyl ester

dimethyl acetylenedicarboxylate

Downstream raw materials:

C₃₀H₃₁ClN₄O₅

N-[(tert-butoxy)carbonylamino][7-chloro-4-oxo-2-(pyrrolidinylcarbonyl)(3-hydroxyquinolyl)]-N-(3-phenylprop-2-ynyl)carboxamide

C₃₀H₃₅ClN₆O₆

N-[(tert-butoxy)carbonylamino]-N-[(3-{[(tert-butyl)amino]carbonylamino}-phenyl)methyl][7-chloro-4-oxo-2-(pyrrolidinylcarbonyl)(3-hydroxyquinolyl)]carboxamide

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