6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid

Base Information

• Chemical Name: 6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid
• CAS No.: 147332-48-7
• Molecular Formula: C₂₅H₃₀N₂O₇
• Molecular Weight: 470.522
• Nikkaji Number: J529.678A
• Pharos Ligand ID: WRGL5W8GABGQ
• ChEMBL ID: CHEMBL279847
• Mol file: 147332-48-7.mol

Synonyms:6-(2-(1-methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid;D 1542;D1542;ICI D1542;ICI-D1542;ZD 1542;ZD1542

Chemical Property of 6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid

Chemical Property:

• Vapor Pressure: 2.22E-18mmHg at 25°C
• Boiling Point: 661.1°C at 760 mmHg
• Flash Point: 353.6°C
• PSA: 123.70000
• Density: 1.225g/cm³
• LogP: 5.52030
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 470.20530130
• Heavy Atom Count: 34
• Complexity: 708

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)OC(C)(C)C2OCC(C(O2)C3=CN=CC=C3)CC=CCCC(=O)O)[N+](=O)[O-]
• Isomeric SMILES: CC1=CC(=C(C=C1)OC(C)(C)[C@H]2OC[C@H]([C@H](O2)C3=CN=CC=C3)C/C=C\CCC(=O)O)[N+](=O)[O-]

Technology Process of 6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic acid

There total 3 articles about 6-(2-(1-Methyl-1-(2-nitro-4-tolyloxy)ethyl)-4-(3-pyridyl)-1,3-dioxan-5-yl)hex-4-enoic 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: 88.0%

(Z)-6-{(2S,4S,5R)-2-[1-Methyl-1-(4-methyl-2-nitro-phenoxy)-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid methyl ester → (-)-ICI-D 1542 (147332-48-7)

Guidance literature:

With sodium hydroxide; In methanol; for 3h; Ambient temperature;

DOI:10.1021/jm00004a014

Reference yield: 68.0%

(Z)-6-{(2R,4R,5S)-2-[1-Methyl-1-(4-methyl-2-nitro-phenoxy)-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid methyl ester → 4(Z)-6-<(2R,4R,5S)-2-<1-methyl-1-(2-nitro-4-methylphenoxy)ethyl>-4-(3-pyridyl)-1,3-dioxan-5-yl>hexenoic acid (147332-48-7)

Guidance literature:

With sodium hydroxide; In methanol; for 3h; Ambient temperature;

DOI:10.1021/jm00004a014

Reference yield: 28.0%

2-methyl-2-(2-nitro-4-methylphenoxy)propanal (130205-08-2) + 4(Z)-6-cis-<2,2-dimethyl-4-(3-pyridyl)-1,3-dioxan-5-yl>hexenoic acid → (Z)-6-{(2R,4R,5S)-2-[1-Methyl-1-(4-methyl-2-nitro-phenoxy)-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid (147332-48-7)

Guidance literature:

With toluene-4-sulfonic acid; In acetonitrile; for 5h; Heating;

DOI:10.1021/jm00004a014

upstream raw materials:

2-methyl-2-(2-nitro-4-methylphenoxy)propanal

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