1-(4-Nitrophenethyl)-3-propylurea

Base Information

• Chemical Name: 1-(4-Nitrophenethyl)-3-propylurea
• CAS No.: 149340-93-2
• Molecular Formula: C12H17 N3 O3
• Molecular Weight: 251.28
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID60470740
• Wikidata: Q72495400
• Mol file: 149340-93-2.mol

Synonyms:149340-93-2;1-(4-Nitrophenethyl)-3-propylurea;N-[2-(4-NITROPHENYL)ETHYL]-N'-PROPYLUREA;Urea, N-[2-(4-nitrophenyl)ethyl]-N'-propyl-;1-[2-(4-NITROPHENYL)ETHYL]-3-PROPYLUREA;N-[2-(4-Nitrophenyl)ethyl]-N/'-propylurea;n-(2-(4-nitrophenyl)ethyl)-n'-propylurea;N-[2-(4-nitrophenyl)ethyl]-N'-propyl-Urea;SCHEMBL8393893;DTXSID60470740;ZGLMLRQJNKLJDG-UHFFFAOYSA-N;1-(4-nitrophenethyl)-3propylurea;AKOS015911581;CS-0002277

Chemical Property of 1-(4-Nitrophenethyl)-3-propylurea

Chemical Property:

• Boiling Point: 489.0±28.0 °C(Predicted)
• PKA: 14.11±0.46(Predicted)
• Flash Point: 249.563oC
• PSA: 86.95000
• Density: 1.169
• LogP: 3.15150
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 251.12699141
• Heavy Atom Count: 18
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Nitrophenethyl)-3-propylurea 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCNC(=O)NCCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 1-(4-Nitrophenethyl)-3-propylurea

There total 2 articles about 1-(4-Nitrophenethyl)-3-propylurea 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: 90.0%

Propyl isocyanate (110-78-1) + 2-(p-nitrophenyl)ethylamine (24954-67-4) → 1-(4-nitrophenethyl)-3-propylurea (149340-93-2)

Guidance literature:

In toluene; for 2h; Ambient temperature;

DOI:10.1021/jm00069a009

Reference yield:

Propyl isocyanate (110-78-1) + 2-(4-nitrophenyl)ethylamine monohydrochloride (29968-78-3) → 1-(4-nitrophenethyl)-3-propylurea (149340-93-2)

Guidance literature:

2-(4-nitrophenyl)ethylamine monohydrochloride; With triethylamine; In toluene; at 20 ℃; for 0.5h;

Propyl isocyanate; In toluene; at 20 ℃;

Reference yield: 20.0%

cyanoacetic acid (372-09-8) + 1-(4-nitrophenethyl)-3-propylurea (149340-93-2) → 1-(cyanoacetyl)-3-(4-nitrophenethyl)-1-propylurea (149340-94-3)

Guidance literature:

With acetic anhydride; at 75 ℃; for 2h;

DOI:10.1021/jm00069a009

upstream raw materials:

Propyl isocyanate

2-(p-nitrophenyl)ethylamine

2-(4-nitrophenyl)ethylamine monohydrochloride

Downstream raw materials:

1-(cyanoacetyl)-3-(4-nitrophenethyl)-1-propylurea

6-amino-1-(4-aminophenethyl)-3-propyluracil

6-amino-1-(4-nitrophenethyl)-3-propyluracil

[125I]-BW-A 844U

Refernces

• 1、 -. "Xanthine derivatives". . . Retrieved 2008/06/13.