4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile

Base Information

• Chemical Name: 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile
• CAS No.: 675126-26-8
• Molecular Formula: C15H19N3O5
• Molecular Weight: 321.333
• Hs Code.: 2934999090
• UNII: PYE68PY8NX
• DSSTox Substance ID: DTXSID901192465
• Nikkaji Number: J1.646.456B
• Mol file: 675126-26-8.mol

Synonyms:675126-26-8;4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile;Gefitinib Impurity 1;4-Methoxy-5-(3-morpholin-4-yl-propoxy)-2-nitrobenzonitrile;4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrobenzonitrile;MFCD11110476;4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile;4-methoxy-5-[3-(morpholin-4-yl)propoxy]-2-nitrobenzonitrile;Benzonitrile, 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitro-;FYCDMKYKGPHRFW-UHFFFAOYSA-N;C15H19N3O5;PYE68PY8NX;SCHEMBL3280339;DTXSID901192465;AKOS025401864;AKOS040758284;AC-26436;DS-10975;SY108186;HY-131257;AM20090611;CS-0131908;FT-0696467;I11511;A867251;A1-01420;J-515650;2-Nitro-4-methoxy-5-[3-(morpholin-4-yl)]propoxybenzonitrile

Chemical Property of 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile

Chemical Property:

• Melting Point: 127℃
• Boiling Point: 522.302 °C at 760 mmHg
• PKA: 6.96±0.10(Predicted)
• Flash Point: 269.679 °C
• PSA: 100.54000
• Density: 1.294 g/cm³
• LogP: 2.03728
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 321.13247072
• Heavy Atom Count: 23
• Complexity: 427

Purity/Quality:

97% ^*data from raw suppliers

4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C(=C1)[N+](=O)[O-])C#N)OCCCN2CCOCC2

Technology Process of 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile

There total 12 articles about 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile 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: 95.3%

4-methoxy-3-[3-(morpholin-4-yl)propoxy]benzonitrile (675126-28-0) → 2-nitro-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzonitrile (675126-26-8)

Guidance literature:

With sulfuric acid; nitric acid; acetic acid; at 20 ℃; for 50h;

DOI:10.1016/j.bmcl.2006.04.080

Reference yield: 94.0%

4-(3-chloropropyl)morpholine (7357-67-7) + 2-nitro-4-methoxy-5-hydroxybenzonitrile → 2-nitro-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzonitrile (675126-26-8)

Guidance literature:

With potassium carbonate; potassium iodide; In acetonitrile; at 85 ℃; for 4h;

Reference yield: 56.15%

morpholine (110-91-8,99108-56-2) + C11H11ClN2O4 (1315512-61-8) → 2-nitro-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzonitrile (675126-26-8)

Guidance literature:

With potassium iodide; In N,N-dimethyl-formamide; at 70 ℃; for 9h;

upstream raw materials:

4-methoxy-3-[3-(morpholin-4-yl)propoxy]benzonitrile

4-(3-chloropropyl)morpholine

isovanillin

4-methoxy-3-[3-(4-morpholinyl)propoxy]benzaldoxime

Downstream raw materials:

2-nitro-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzamide

4-chloro-7-methoxy-6-(3-morpholinopropoxy)quinazoline

2-amino-4-methoxy-5-[3-(morpholin-4-yl)propoxy]benzamide