(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one

Base Information

• Chemical Name: (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one
• CAS No.: 7275-44-7
• Molecular Formula: C₁₂H₂₀N₂O₂
• Molecular Weight: 224.303
• Hs Code.: 2922399090
• NSC Number: 379559
• ChEMBL ID: CHEMBL4752297
• Mol file: 7275-44-7.mol

Synonyms:7275-44-7;(E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one;(3E)-4-({2-[((1E)-1-methyl-3-oxobut-1-enyl)amino]ethyl}amino)pent-3-en-2-one;NSC379559;CHEMBL4752297;CCG-53443;AKOS024341229;NSC-379559;SR-01000642608-1;(3E)-4-[(2-{[(1E)-1-methyl-3-oxo-1-butenyl]amino}ethyl)amino]-3-penten-2-one

Chemical Property of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one

Chemical Property:

• Melting Point: 111.5 °C(Solv: water (7732-18-5))
• Boiling Point: 404.4°Cat760mmHg
• PKA: 5.62±0.70(Predicted)
• Flash Point: 155.6°C
• PSA: 58.20000
• Density: 0.995g/cm³
• LogP: 1.93300
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 224.152477885
• Heavy Atom Count: 16
• Complexity: 285

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)C)NCCNC(=CC(=O)C)C
• Isomeric SMILES: C/C(=C\C(=O)C)/NCCN/C(=C/C(=O)C)/C

Technology Process of (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one

There total 2 articles about (E)-4-[2-[[(E)-4-oxopent-2-en-2-yl]amino]ethylamino]pent-3-en-2-one 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: 98.0%

ethylenediamine (107-15-3,85404-18-8) + acetylacetone (123-54-6,81235-32-7) → N,N'-ethylenebis(4-iminopentan-2-one) (7275-44-7,56570-48-0)

Guidance literature:

at 20 - 130 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1002/chem.201402998

Reference yield:

→ N,N'-ethylenebis(4-iminopentan-2-one) (7275-44-7,56570-48-0)

Guidance literature:

CH3-CO-CH2-CO-CH3, Aethylendiamin;

Reference yield: 41.0%

N,N'-ethylenebis(4-iminopentan-2-one) (7275-44-7,56570-48-0) + phenylboronic acid (98-80-6) → acacen[B(Ph)-O-B(Ph)] (682355-81-3,682809-53-6)

Guidance literature:

In benzene; acacenH2 and PhB(OH)2 (1:2) in benzene were refluxed for 1 h with Dean-Stark trap; react. mixt. was cooled to room temp., ppt. was filtered off under vac. and washed with benzene; elem. anal.;

DOI:10.1016/j.jorganchem.2003.11.032

upstream raw materials:

ethylenediamine

acetylacetone

Downstream raw materials:

1-(5-methoxy-2-methylbenzofuran-3-yl)ethanone

acacen[B(Ph)-O-B(Ph)]