1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one

Base Information

• Chemical Name: 1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one
• CAS No.: 133306-31-7
• Molecular Formula: C13H13ClN2O3
• Molecular Weight: 280.70700
• DSSTox Substance ID: DTXSID10433502
• Wikidata: Q82247664
• Mol file: 133306-31-7.mol

Synonyms:1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one;133306-31-7;1-BUTYL-4-CHLORO-3-NITROQUINOLIN-2-ONE;2(1H)-Quinolinone, 1-butyl-4-chloro-3-nitro-;SCHEMBL9212021;DTXSID10433502;GPBMDSQCSRJXBX-UHFFFAOYSA-N;AKOS015902212;SB69808;1-Butyl-4-chloro-3-nitro-1H-quinolin-2-one;1-n-Butyl-4-chloro-3-nitro-2(1H)-quinolone

Chemical Property of 1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one

Chemical Property:

• PSA: 67.82000
• LogP: 3.88640
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 280.0614700
• Heavy Atom Count: 19
• Complexity: 417

Purity/Quality:

99% ^*data from raw suppliers

1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl

Technology Process of 1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one

There total 3 articles about 1-Butyl-4-chloro-3-nitroquinolin-2(1H)-one 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:

nitroacetic acid ethyl ester (626-35-7) + N-butylisatoic acid anhydride (16512-56-4) → 1-butyl-4-chloro-3-nitroquinolin-2(1H)-one (133306-31-7)

Guidance literature:

With sodium hydride; trichlorophosphate; Yield given. Multistep reaction;

DOI:10.1248/cpb.40.3245

Reference yield:

1-butyl-4-hydroxy-3-nitroquinolin-2(1H)-one (392323-50-1) → 1-butyl-4-chloro-3-nitroquinolin-2(1H)-one (133306-31-7)

Guidance literature:

With trichlorophosphate; for 1h; Yield given; Heating;

DOI:10.1021/jm00100a009

Reference yield:

N-butylisatoic acid anhydride (16512-56-4) → 1-butyl-4-chloro-3-nitroquinolin-2(1H)-one (133306-31-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) DMA, 0 deg C, 2.) DMA, 120 deg C, 5 h

2: POCl₃ / 1 h / Heating

With sodium hydride; trichlorophosphate;

DOI:10.1021/jm00100a009

upstream raw materials:

1-butyl-4-hydroxy-3-nitroquinolin-2(1H)-one

nitroacetic acid ethyl ester

N-butylisatoic acid anhydride

Downstream raw materials:

5-butylimidazo<4,5-c>quinolin-4(5H)-one

5-butyl-3-methyl-3H-imidazo<4,5-c>quinolin-4(5H)-one

3-Acetonyl-5-n-butyl-3H,5H-imidazo[4,5,-c]quinolin-4-one

3-Amino-1-butyl-4-phenylamino-1H-quinolin-2-one

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