1-(3,4-Dimethylphenyl)piperazine

Base Information

• Chemical Name: 1-(3,4-Dimethylphenyl)piperazine
• CAS No.: 1014-05-7
• Molecular Formula: C12H18N2
• Molecular Weight: 190.288
• Hs Code.: 29335995
• European Community (EC) Number: 213-798-2
• UNII: KFW5PXM6BP
• DSSTox Substance ID: DTXSID60143902
• Nikkaji Number: J217.136H
• Wikidata: Q72471387
• ChEMBL ID: CHEMBL2335160
• Mol file: 1014-05-7.mol

Synonyms:1-(3,4-Dimethylphenyl)piperazine;1014-05-7;1-(3,4-Xylyl)piperazine;Piperazine, 1-(3,4-dimethylphenyl)-;EINECS 213-798-2;1-(3,4-dimethyl-phenyl)-piperazine;1-(3,4-Dimethylphenyl)-piperazine;MFCD00023129;KFW5PXM6BP;SCHEMBL221254;CHEMBL2335160;Piperazine, 1-(3,4-xylyl)-;DTXSID60143902;SFLNVAVCCYTHCQ-UHFFFAOYSA-N;1-(3,4-dimethyl-phenyl)piperazine;BAA01405;1-(3,4-dimethyl phenyl) piperazine;AKOS003587744;CS-W015872;FS-1230;AC-28093;FT-0629160;EN300-119837;1 - (3,4-dimethylphenyl) piperazine hydrochloride;W-204410;Z594274070

Chemical Property of 1-(3,4-Dimethylphenyl)piperazine

Chemical Property:

• Appearance/Colour: light beige to faintly yellow crystalline powder
• Vapor Pressure: 9.49E-05mmHg at 25°C
• Melting Point: 60-65 °C
• Refractive Index: 1.5540 (estimate)
• Boiling Point: 300.615 °C at 760 mmHg
• PKA: 9.05±0.10(Predicted)
• Flash Point: 138.88 °C
• PSA: 15.27000
• Density: 0.95 g/cm³
• LogP: 2.10680
• Sensitive.: Air Sensitive
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.146998583
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

98.0% Min., ^*data from raw suppliers

1-(3,4-Dimethylphenyl)piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-R36/37/38-36
• Safety Statements: 24/25-S24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N2CCNCC2)C

Technology Process of 1-(3,4-Dimethylphenyl)piperazine

There total 4 articles about 1-(3,4-Dimethylphenyl)piperazine 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: 95.0%

1-(3,4-dimethylphenyl)piperazine hydrochloride → 1-(3,4-dimethylphenyl)piperazine (1014-05-7)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 0.5h; pH=11 - 12;

DOI:10.1111/cbdd.13324

Reference yield:

C15H23ClN2(2+)*2BF4(1-) → 1-(3,4-dimethylphenyl)piperazine (1014-05-7)

Guidance literature:

With water; sodium thiosulfate; In acetonitrile; at 100 ℃; for 2h; Sealed tube;

DOI:10.1038/nchem.2529

Reference yield:

o-xylene (95-47-6) + Selectfluor (140681-55-6) → 1-(3,4-dimethylphenyl)piperazine (1014-05-7)

Guidance literature:

Multi-step reaction with 2 steps

1: C₂₀H₂₈N₄O₂Pd⁽²⁺⁾*2BF₄^(1-); tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate / acetonitrile / 24 h / 23 °C

2: sodium thiosulfate; water / acetonitrile / 2 h / 100 °C / Sealed tube

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; C₂₀H₂₈N₄O₂Pd⁽²⁺⁾*2BF₄^(1-); water; sodium thiosulfate; In acetonitrile;

DOI:10.1038/nchem.2529

upstream raw materials:

o-xylene

Selectfluor

Downstream raw materials:

2-{2-[4-(3,4-dimethyl-phenyl)-piperazin-1-yl]-ethyl}-quinoline

PD 168568

N-(3,5-dimethoxy-4-hydroxycinnamoyl)-N'-(3,4-dimethylphenyl)piperazine

C₁₇H₂₆N₂O₂

Refernces

• 1、 Boursalian, Gregory B.,Ham, Won Seok,Mazzotti, Anthony R.,Ritter, Tobias. "Charge-transfer-directed radical substitution enables para-selective C-H functionalization". . p. 810 - 815. Retrieved 2016/07/29.