(4-Methylpiperazin-1-yl)(3-nitrophenyl)methanone

Base Information

• Chemical Name: (4-Methylpiperazin-1-yl)(3-nitrophenyl)methanone
• CAS No.: 93185-61-6
• Molecular Formula: C12H15N3O3
• Molecular Weight: 249.269
• DSSTox Substance ID: DTXSID20354097
• Wikidata: Q82132051
• Mol file: 93185-61-6.mol

Synonyms:(4-methylpiperazin-1-yl)(3-nitrophenyl)methanone;93185-61-6;1-methyl-4-(3-nitrobenzoyl)piperazine;Cambridge id 5262458;Oprea1_422570;SCHEMBL530767;DTXSID20354097;RRFLFPDRTOJXTJ-UHFFFAOYSA-N;STK093581;AKOS002959997;AB00077546-01;SR-01000201883;(4-METHYLPIPERAZINO)(3-NITROPHENYL)METHANONE;SR-01000201883-1;(4-Methyl-piperazin-1-yl)-(3-nitro-phenyl)-methanone

Chemical Property of (4-Methylpiperazin-1-yl)(3-nitrophenyl)methanone

Chemical Property:

• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 249.11134135
• Heavy Atom Count: 18
• Complexity: 321

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Technology Process of (4-Methylpiperazin-1-yl)(3-nitrophenyl)methanone

There total 4 articles about (4-Methylpiperazin-1-yl)(3-nitrophenyl)methanone 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%

1-methyl-piperazine (109-01-3) + m-nitrobenzoic acid chloride (121-90-4) → (4-methylpiperazin-1-yl)(3-nitrophenyl)methanone (93185-61-6)

Guidance literature:

In tetrahydrofuran; for 0.333333h;

Reference yield:

1-methyl-piperazine (109-01-3) + 3-nitrobenzoic acid (121-92-6) → (4-methylpiperazin-1-yl)(3-nitrophenyl)methanone (93185-61-6)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 35 ℃; for 4h;

DOI:10.1016/j.ejmech.2019.05.021

Reference yield:

3-nitrobenzoic acid (121-92-6) → (4-methylpiperazin-1-yl)(3-nitrophenyl)methanone (93185-61-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 20 °C

2: tetrahydrofuran / 0.33 h / 20 °C

With oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran; dichloromethane;

upstream raw materials:

1-methyl-piperazine

m-nitrobenzoic acid chloride

3-nitrobenzoic acid