1-(3-Methyl-benzoyl)-piperazine

Base Information

• Chemical Name: 1-(3-Methyl-benzoyl)-piperazine
• CAS No.: 100939-91-1
• Molecular Formula: C12H16N2O
• Molecular Weight: 204.272
• Hs Code.: 2933599090
• European Community (EC) Number: 675-199-6
• DSSTox Substance ID: DTXSID20375166
• Nikkaji Number: J1.213.054F
• Wikidata: Q82163696
• ChEMBL ID: CHEMBL349562
• Mol file: 100939-91-1.mol

Synonyms:100939-91-1;1-(3-Methyl-benzoyl)-piperazine;1-(3-methylbenzoyl)piperazine;Piperazin-1-yl(m-tolyl)methanone;(3-methylphenyl)-piperazin-1-ylmethanone;(3-methylphenyl)(piperazin-1-yl)methanone;CHEMBL349562;MFCD04116565;1-(3-methylphenyl)(1-piperazinyl)methanone;(3-Methylphenyl)(1-piperazinyl)methanone;Methanone, (3-methylphenyl)-1-piperazinyl-;Methanone,(3-methylphenyl)-1-piperazinyl-;1-[(3-methylphenyl)carbonyl]piperazine;SCHEMBL1902697;DTXSID20375166;Piperazin-1-yl-m-tolyl-methanone;BDBM50226211;GS3255;STL183863;AKOS000125583;FS-1807;BB 0247865;CS-0034727;FT-0681601;1-(3-methyl-benzoyl)-piperazine, AldrichCPR;D94440;A897283

Chemical Property of 1-(3-Methyl-benzoyl)-piperazine

Chemical Property:

• Vapor Pressure: 1.1E-05mmHg at 25°C
• Melting Point: 74-76 °C
• Refractive Index: 1.553
• Boiling Point: 370.5 °C at 760 mmHg
• PKA: 8.50±0.10(Predicted)
• Flash Point: 177.9 °C
• PSA: 32.34000
• Density: 1.093 g/cm³
• LogP: 1.30710
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 204.126263138
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

97% ^*data from raw suppliers

1-(3-Methyl-benzoyl)-piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-Methyl-benzoyl)-piperazine

There total 5 articles about 1-(3-Methyl-benzoyl)-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: 89.0%

piperazine (110-85-0) + 3-Methylbenzoyl chloride (1711-06-4) → (piperazin-1-yl)(m-tolyl)methanone (100939-91-1)

Guidance literature:

piperazine; With n-butyllithium; In tetrahydrofuran; at 20 ℃;

3-Methylbenzoyl chloride; In tetrahydrofuran;

DOI:10.1021/jo9908501

Reference yield:

piperazine (110-85-0) + 4-nitrophenyl 3-methylbenzoate (36718-84-0) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + (piperazin-1-yl)(m-tolyl)methanone (100939-91-1)

Guidance literature:

With hydrogenchloride; In dimethyl sulfoxide; acetonitrile; at 25 ℃; Kinetics;

DOI:10.1021/jo000482x

Reference yield:

piperazine (110-85-0) + m-Toluic acid (99-04-7) → (piperazin-1-yl)(m-tolyl)methanone (100939-91-1)

Guidance literature:

m-Toluic acid; With pivaloyl chloride; triethylamine; In dichloromethane; at 20 ℃;

piperazine; In ethanol; dichloromethane;

DOI:10.1016/j.bmcl.2015.08.013

upstream raw materials:

piperazine

3-Methylbenzoyl chloride

4-nitrophenyl 3-methylbenzoate

m-Toluic acid

Downstream raw materials:

N-{[1-(2-(4-(3-methylbenzoyl)piperazine-1-yl)ethyl)-pyrrolidine-(3R)-yl-carbamoyl]-methyl}-3-trifluoromethylbenzamide