(S)-1-Benzyl-3-isobutylpiperazine

Base Information

• Chemical Name: (S)-1-Benzyl-3-isobutylpiperazine
• CAS No.: 444892-03-9
• Molecular Formula: C15H24 N2
• Molecular Weight: 232.369
• European Community (EC) Number: 670-254-0
• DSSTox Substance ID: DTXSID20592154
• Wikidata: Q72441404
• Mol file: 444892-03-9.mol

Synonyms:(S)-1-Benzyl-3-isobutylpiperazine;444892-03-9;(3S)-1-benzyl-3-(2-methylpropyl)piperazine;(S)-N4-Benzyl-2-isobutylpiperazine;SCHEMBL1005584;DTXSID20592154;HQMROSCVRBNRRZ-HNNXBMFYSA-N;(S)-4-Benzyl-2-isobutylpiperazine;(S)-1-Benzyl-3-isobutyl-piperazine;MFCD03787915;AKOS015911120;DB-310358;1-BENZYL-3(S)-(-)-ISOBUTYLPIPERAZINE;A26355

Chemical Property of (S)-1-Benzyl-3-isobutylpiperazine

Chemical Property:

• Vapor Pressure: 0.000219mmHg at 25°C
• Boiling Point: 326.2°C at 760 mmHg
• Flash Point: 114.8°C
• PSA: 15.27000
• Density: 0.956g/cm3
• LogP: 2.77320
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 232.193948774
• Heavy Atom Count: 17
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

(S)-N4-Benzyl-2-isobutylpiperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1CN(CCN1)CC2=CC=CC=C2
• Isomeric SMILES: CC(C)C[C@H]1CN(CCN1)CC2=CC=CC=C2

Technology Process of (S)-1-Benzyl-3-isobutylpiperazine

There total 7 articles about (S)-1-Benzyl-3-isobutylpiperazine 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: 72.0%

(3S)-1-benzyl-3-isobutylpiperazine-2,5-dione (502482-25-9) → (3S)-1-benzyl-3-isobutylpiperazine (444892-03-9,928025-44-9,928025-43-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; Reflux;

DOI:10.1021/ol8002749

Reference yield:

N-tert-butoxycarbonyl-L-leucine (13139-15-6,53296-34-7) → (3S)-1-benzyl-3-isobutylpiperazine (444892-03-9,928025-44-9,928025-43-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: methanol / 0.5 h / 20 °C

1.2: 6 h / 20 °C

2.1: acetic acid / 2 h / 160 °C / Sealed tube

3.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C

With lithium aluminium tetrahydride; acetic acid; In tetrahydrofuran; methanol; 1.1: |Ugi Condensation / 1.2: |Ugi Condensation;

DOI:10.1039/c7nj04039c

Reference yield:

benzylamine (100-46-9) → (3S)-1-benzyl-3-isobutylpiperazine (444892-03-9,928025-44-9,928025-43-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: methanol / 0.5 h / 20 °C

1.2: 6 h / 20 °C

2.1: acetic acid / 2 h / 160 °C / Sealed tube

3.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C

With lithium aluminium tetrahydride; acetic acid; In tetrahydrofuran; methanol; 1.1: |Ugi Condensation / 1.2: |Ugi Condensation;

DOI:10.1039/c7nj04039c

upstream raw materials:

(3S)-1-benzyl-3-isobutylpiperazine-2,5-dione

N-tert-butoxycarbonyl-L-leucine

benzylamine

(S)-Leu-OMe

Downstream raw materials:

(2S)-4-benzyl-1-(4-bromo-3-methylphenyl)-2-isobutylpiperazine

(S)-tert-butyl 2-isobutyl-4-benzylpiperazine-1-carboxylate

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