1-Benzyl-3-methylpiperazine

Base Information

• Chemical Name: 1-Benzyl-3-methylpiperazine
• CAS No.: 3138-90-7
• Molecular Formula: C12H18N2
• Molecular Weight: 190.288
• Hs Code.: 29339900
• European Community (EC) Number: 675-173-4
• DSSTox Substance ID: DTXSID80369445
• Mol file: 3138-90-7.mol

Synonyms:1-Benzyl-3-methylpiperazine;3138-90-7;1-Benzyl-3-methyl-piperazine;MFCD01570796;3-Methyl-1-benzyl-piperazine;n-1-benzyl-3-methylpiperazine;rac 1-benzyl-3-methyl-piperazine;n-1-benzyl-3-methyl-piperazine;N1-Benzyl-3-methylpiperazine;4-Benzyl-2-methyl-piperazine;SCHEMBL1307820;DTXSID80369445;N-1-Benzyl-3-methylpiperazine .;QOFUDSPYJDXBOF-UHFFFAOYSA-N;2-methyl-4-(phenylmethyl)piperazine;3-methyl-1-(phenylmethyl)piperazine;AB3083;BBL101910;STL555707;3-methyl-1-(phenylmethyl) piperazine;AKOS005255353;CCG-248885;FS-1806;SB12544;SB12545;1-Benzyl-3-methylpiperazine, AldrichCPR;PD076430;FT-0647420;FT-0690507;EN300-81493;A26338;A26339

Chemical Property of 1-Benzyl-3-methylpiperazine

Chemical Property:

• Vapor Pressure: 0.00354mmHg at 25°C
• Refractive Index: 1.529
• Boiling Point: 281.5 °C at 760 mmHg
• PKA: 9.31±0.40(Predicted)
• Flash Point: 112.3 °C
• PSA: 15.27000
• Density: 0.991 g/cm³
• LogP: 1.74700
• Solubility.: Methanol
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.146998583
• Heavy Atom Count: 14
• Complexity: 164

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzyl-3-methylpiperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25-20/21/22
• Safety Statements: 45-24/25-23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN(CCN1)CC2=CC=CC=C2
• Uses: 3-Methyl-1-benzyl-piperazine is piperazine derivative used in the preparation of piperazinylpyrimidines as tranquilizers.

Technology Process of 1-Benzyl-3-methylpiperazine

There total 5 articles about 1-Benzyl-3-methylpiperazine 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: 85.0%

(RS)-2-methylpiperazine (109-07-9) + benzyl chloride (100-44-7) → 3-methyl-1-(phenylmethyl)piperazine (3138-90-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 12h; Reflux;

DOI:10.1016/j.bmc.2014.12.052

Reference yield: 58.0%

(RS)-2-methylpiperazine (109-07-9) + benzoyl chloride (98-88-4) → 3-methyl-1-(phenylmethyl)piperazine (3138-90-7)

Guidance literature:

With sodium hydrogencarbonate; In ethanol; for 12h; Reflux;

Reference yield:

2-oxopropanal (78-98-8) + N-benzylethylenediamine (4152-09-4) → 3-methyl-1-(phenylmethyl)piperazine (3138-90-7)

Guidance literature:

With glucose-6-phosphate dehydrogenase; glucose-6-phosphate; Myxococcus stipitatus R-selective imine reductase; NADPH; magnesium chloride; In aq. phosphate buffer; at 25 ℃; for 4h; pH=7; Enzymatic reaction;

DOI:10.1021/acscatal.8b00291

upstream raw materials:

(RS)-2-methylpiperazine

benzyl chloride

potassium carbonate

benzoyl chloride

Downstream raw materials:

8-[4-(2-Methyl-4-[phenylmethyl]-1-piperazinyl)-butyl]-8-azaspiro[4.5]decane-7,9-dione

3-Chloro-2-(4-benzyl-2-methyl-1-piperazinyl)pyrazine

(S)-1-(4-benzyl-2-methylpiperazin-1-yl)-3-phenylpropan-1-one

(R)-3-Methyl-1-(phenylmethyl)piperazine

Refernces

• 1、 Hu, Suwen,Wang, Zhilong,Hou, Tingjun,Ma, Xiaodong,Li, Jing,Liu, Tao,Xie, Xin,Hu, Yongzhou. "Design, synthesis, and biological evaluation of novel 2-methylpiperazine derivatives as potent CCR5 antagonists". . p. 1157 - 1168. Retrieved 2015/03/04.
• 2、 -. "SUBSTITUTED PYRIDINYL-PYRIMIDINES AND THEIR USE AS MEDICAMENTS". Page/Page column 91. . Retrieved 2012/08/08.