2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

Base Information

• Chemical Name: 2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
• CAS No.: 6312-48-7
• Molecular Formula: C15H15ClN2O2
• Molecular Weight: 290.749
• Hs Code.: 2933599590
• NSC Number: 40342
• DSSTox Substance ID: DTXSID70212456
• Wikidata: Q83087591
• Pharos Ligand ID: JZVM1TS3FYPF
• ChEMBL ID: CHEMBL1163377
• Mol file: 6312-48-7.mol

Synonyms:6312-48-7;2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione;2-chloro-3-(4-methylpiperazino)naphthoquinone;MLS002608219;2-chloro-3-(4-methylpiperazin-1-yl)-1,4-dihydronaphthalene-1,4-dione;NSC40342;2-Chloro-3-(4-methylpiperazin-1-yl)naphthoquinone;Naphthoquinone, 2-chloro-3-(4-methylpiperazin-1-yl)-;SMR001526970;cid_237102;SCHEMBL8651868;CHEMBL1163377;BDBM80987;DTXSID70212456;HMS3078I08;MFCD00948957;NSC 40342;NSC-40342;STK535899;AKOS005467112;CCG-279198;CS-0322775;11T-0655;2-chloro-3-(4-methylpiperazino)-1,4-naphthoquinone;2-Chloro-3-(4-methylpiperizino)-1,4-naphthoquinone;Z56765981;2-chloro-3-(4-methyl-1-piperazinyl)naphthalene-1,4-dione;3-chloro-2-(4-methylpiperazin-1-yl)-1,4-naphthoquinone;2-chloranyl-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

Chemical Property of 2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

Chemical Property:

• Vapor Pressure: 2.61E-06mmHg at 25°C
• Boiling Point: 390.6°C at 760 mmHg
• Flash Point: 190.1°C
• PSA: 40.62000
• Density: 1.37g/cm³
• LogP: 1.63920
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 290.0822054
• Heavy Atom Count: 20
• Complexity: 467

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-3-(4-methylpiperazino)naphthoquinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl

Technology Process of 2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione

There total 3 articles about 2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione 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%

1-methyl-piperazine (109-01-3) + 2,3-Dichloro-1,4-naphthoquinone (117-80-6) → 2-chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (6312-48-7)

Guidance literature:

In water; at 20 ℃; for 1h;

DOI:10.1016/j.ejmech.2010.02.023

Reference yield:

methyl bromide (74-83-9) + 3-chloro-2-(piperazin-1-yl)-1,4-naphthoquinone (104309-89-9) → 2-chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (6312-48-7)

Guidance literature:

With triethylamine; In ethanol; for 12h; Reflux;

DOI:10.1134/S1070428011120086

Reference yield:

→ 2-chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione (6312-48-7)

Guidance literature:

2,3-Dichlor-1,4-naphthochinon, 1-Methyl-piperazin;

DOI:10.1021/jm00301a053

upstream raw materials:

1-methyl-piperazine

2,3-Dichloro-1,4-naphthoquinone

methyl bromide

3-chloro-2-(piperazin-1-yl)-1,4-naphthoquinone