Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-

Base Information

• Chemical Name: Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-
• CAS No.: 39072-70-3
• Molecular Formula: C22H30N4O2
• Molecular Weight: 382.506
• European Community (EC) Number: 254-274-3
• DSSTox Substance ID: DTXSID1074622
• Nikkaji Number: J261.297F
• Wikidata: Q82002885
• Mol file: 39072-70-3.mol

Synonyms:39072-70-3;Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-;1,1'-(Hexane-1,6-diyl)bis(3-benzylurea);N,N''-hexane-1,6-diylbis[N'-benzylurea];1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea;EINECS 254-274-3;N,N''-Hexane-1,6-diylbis(N'-benzylurea);EC 254-274-3;Urea, N,N''-1,6-hexanediylbis(N'-(phenylmethyl)-;1,1'-HEXAMETHYLENEBIS(3-BENZYLUREA);SCHEMBL6436792;1,6-Bis(3-benzylureido)hexane;DTXSID1074622;C22H30N4O2;STK365681;AKOS003238414;CCG-253833;SB83586;1,1'-hexane-1,6-diylbis(3-benzylurea);3-BENZYL-1-{6-[(BENZYLCARBAMOYL)AMINO]HEXYL}UREA

Chemical Property of Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-

Chemical Property:

• Vapor Pressure: 0Pa at 25℃
• Melting Point: 224-226 °C(Solv: ethanol (64-17-5))
• Boiling Point: 675.5°Cat760mmHg
• PKA: 13.33±0.46(Predicted)
• Flash Point: 219°C
• PSA: 82.26000
• Density: 1.11g/cm³
• LogP: 5.10920
• Water Solubility.: 57μg/L at 19.9℃
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 382.23687621
• Heavy Atom Count: 28
• Complexity: 392

Purity/Quality:

99.9% ^*data from raw suppliers

1,1'-HEXAMETHYLENEBIS(3-BENZYLUREA) Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CC=CC=C2

Technology Process of Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)-

There total 5 articles about Urea, N,N''-1,6-hexanediylbis[N'-(phenylmethyl)- 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: 82.0%

1,6-Hexanediamine (124-09-4) + benzyl isothiocyanate (3173-56-6) → N,N'-bis(benzylcarbamoyl)-1,6-hexamethylenediamine (39072-70-3)

Guidance literature:

In dichloromethane; at 20 ℃; Sealed tube;

DOI:10.1039/c3cc44841j

Reference yield:

Hexamethylene diisocyanate (822-06-0,28182-81-2,28574-90-5,88357-62-4) → N,N'-bis(benzylcarbamoyl)-1,6-hexamethylenediamine (39072-70-3)

Guidance literature:

Multi-step reaction with 2 steps

1: SO₂ / H₂O

2: H₂O

With sulfur dioxide; In water;

Reference yield:

N-benzyl-o-nitrophenyl carbamate (54408-30-9) + 1,6-Hexanediamine (124-09-4) → N,N'-bis(benzylcarbamoyl)-1,6-hexamethylenediamine (39072-70-3)

Guidance literature:

In toluene; for 1h; Reflux;

DOI:10.3390/molecules13123192

upstream raw materials:

benzylamine

1,6-Hexanediamine

benzyl isothiocyanate

Hexamethylene diisocyanate

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