2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid

Base Information

• Chemical Name: 2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid
• CAS No.: 23279-54-1
• Molecular Formula: C14H16 I3 N O3
• Molecular Weight: 627.01
• DSSTox Substance ID: DTXSID00945967
• Nikkaji Number: J42.960K
• Mol file: 23279-54-1.mol

Synonyms:BRN 3038217;23279-54-1;2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid;BUTYRIC ACID, 2-(3-(N-ETHYLACETAMIDO)-2,4,6-TRIIODOPHENYL)-;C14H16I3NO3;DTXSID00945967;LS-48011;2-[3-[N-Ethyl(acetyl)amino]-2,4,6-triiodophenyl]butyric acid;2-{3-[Acetyl(ethyl)amino]-2,4,6-triiodophenyl}butanoic acid;Benzeneacetic acid, 3-(acetylethylamino)-.alpha.-ethyl-2,4,6-triiodo-

Chemical Property of 2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid

Chemical Property:

• Vapor Pressure: 1.65E-15mmHg at 25°C
• Boiling Point: 605.4°Cat760mmHg
• Flash Point: 319.9°C
• PSA: 57.61000
• Density: 2.2g/cm³
• LogP: 4.45140
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 626.8264
• Heavy Atom Count: 21
• Complexity: 394

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=C(C(=C(C=C1I)I)N(CC)C(=O)C)I)C(=O)O

Technology Process of 2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid

There total 6 articles about 2-(3-(N-Ethylacetamido)-2,4,6-triiodophenyl)butyric acid 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:

3'-nitropropiophenone (17408-16-1) → 2-[3-(Acetyl-ethyl-amino)-2,4,6-triiodo-phenyl]-butyric acid (23279-54-1)

Guidance literature:

Multi-step reaction with 8 steps

1: NaBH₄ / methanol

2: aq. HBr / acetic acid

3: ethanol

4: aq. H₂SO₄

5: H₂ / Raney-Ni / ethanol

6: KICl₂, aq. HCl

7: (i) H₂SO₄, (ii) aq. NaOH

8: aq. KOH / acetone

With hydrogenchloride; potassium hydroxide; sodium tetrahydroborate; K⁽¹⁺⁾*Cl₂I^(1-); sulfuric acid; hydrogen bromide; hydrogen; nickel; In methanol; ethanol; acetic acid; acetone;

DOI:10.1021/jm00297a057

Reference yield:

1-Bromo-1-(3-nitro-phenyl)-propan (29067-56-9) → 2-[3-(Acetyl-ethyl-amino)-2,4,6-triiodo-phenyl]-butyric acid (23279-54-1)

Guidance literature:

Multi-step reaction with 6 steps

1: ethanol

2: aq. H₂SO₄

3: H₂ / Raney-Ni / ethanol

4: KICl₂, aq. HCl

5: (i) H₂SO₄, (ii) aq. NaOH

6: aq. KOH / acetone

With hydrogenchloride; potassium hydroxide; K⁽¹⁺⁾*Cl₂I^(1-); sulfuric acid; hydrogen; nickel; In ethanol; acetone;

DOI:10.1021/jm00297a057

Reference yield:

α-ethyl-3-nitrobenzyl alcohol (29067-53-6) → 2-[3-(Acetyl-ethyl-amino)-2,4,6-triiodo-phenyl]-butyric acid (23279-54-1)

Guidance literature:

Multi-step reaction with 7 steps

1: aq. HBr / acetic acid

2: ethanol

3: aq. H₂SO₄

4: H₂ / Raney-Ni / ethanol

5: KICl₂, aq. HCl

6: (i) H₂SO₄, (ii) aq. NaOH

7: aq. KOH / acetone

With hydrogenchloride; potassium hydroxide; K⁽¹⁺⁾*Cl₂I^(1-); sulfuric acid; hydrogen bromide; hydrogen; nickel; In ethanol; acetic acid; acetone;

DOI:10.1021/jm00297a057

upstream raw materials:

2-(3-Acetylamino-2,4,6-triiodo-phenyl)-butyric acid

ethyl iodide

3'-nitropropiophenone

α-ethyl-3-nitrobenzyl alcohol

Refernces