1-[(5-Methylisoxazol-3-yl)methyl]piperazine

Base Information

• Chemical Name: 1-[(5-Methylisoxazol-3-yl)methyl]piperazine
• CAS No.: 173850-51-6
• Molecular Formula: C9H15N3O
• Molecular Weight: 181.23500
• DSSTox Substance ID: DTXSID10407107
• Mol file: 173850-51-6.mol

Synonyms:173850-51-6;1-[(5-methylisoxazol-3-yl)methyl]piperazine;1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine;5-methyl-3-(piperazin-1-ylmethyl)-1,2-oxazole;Piperazine, 1-[(5-methyl-3-isoxazolyl)methyl]- (9CI);5-Methyl-3-(piperazin-1-ylmethyl)isoxazole;Piperazine, 1-[(5-methyl-3-isoxazolyl)methyl]-;SCHEMBL1087788;DTXSID10407107;MFCD06655908;AKOS000118493;WAY-652435;BS-13739;CS-0169029;FT-0710613;EN300-13527;J-010947;Z90660989;1-[(5-methylisoxazol-3-yl)methyl]piperazine, AldrichCPR

Chemical Property of 1-[(5-Methylisoxazol-3-yl)methyl]piperazine

Chemical Property:

• PSA: 41.30000
• LogP: 0.65490
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.121512110
• Heavy Atom Count: 13
• Complexity: 159

Purity/Quality:

95% ^*data from raw suppliers

1-[(5-methylisoxazol-3-yl)methyl]piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)CN2CCNCC2

Technology Process of 1-[(5-Methylisoxazol-3-yl)methyl]piperazine

There total 4 articles about 1-[(5-Methylisoxazol-3-yl)methyl]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: 61.0%

(5-Methyl-isoxazol-3-yl)-piperazin-1-yl-methanone → 5-methyl-3-(N-piperazinomethyl) isoxazole (173850-51-6)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; for 6h; Heating;

DOI:10.1016/0223-5234(96)88303-6

Reference yield:

4-[(5-methylisoxazol-3-yl)methyl]piperazine-1-carboxylic acid tert-butyl ester (268550-76-1) → 5-methyl-3-(N-piperazinomethyl) isoxazole (173850-51-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/jm100262j

Reference yield:

methyl 5-methylisoxazole-3-carboxylate (19788-35-3) → 5-methyl-3-(N-piperazinomethyl) isoxazole (173850-51-6)

Guidance literature:

Multi-step reaction with 2 steps

2: 61 percent / BH₃*DMS / tetrahydrofuran / 6 h / Heating

With dimethylsulfide borane complex; In tetrahydrofuran;

DOI:10.1016/0223-5234(96)88303-6

upstream raw materials:

methyl 5-methylisoxazole-3-carboxylate

methyl 2,4-dioxopentanoate

4-[(5-methylisoxazol-3-yl)methyl]piperazine-1-carboxylic acid tert-butyl ester

Downstream raw materials:

[4-(4-butyryl-5-methyl-pyrazol-1-yl)phenyl]-5-chloro-1-{2-[4-(5-methylisoxazol-3-ylmethyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-3-carboxamide hydrochloride

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