1-(2-Chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea

Base Information

• Chemical Name: 1-(2-Chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea
• CAS No.: 15004-38-3
• Molecular Formula: C13H21ClN2O
• Molecular Weight: 256.7716
• NSC Number: 84956
• DSSTox Substance ID: DTXSID00292706
• Wikidata: Q82031120
• Mol file: 15004-38-3.mol

Synonyms:15004-38-3;1-(2-chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea;NSC84956;DTXSID00292706;NSC-84956;AKOS008937138

Chemical Property of 1-(2-Chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea

Chemical Property:

• Vapor Pressure: 8.54E-08mmHg at 25°C
• Boiling Point: 435.8°Cat760mmHg
• Flash Point: 217.3°C
• Density: 1.2g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 256.1342410
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCl

Technology Process of 1-(2-Chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea

There total 1 articles about 1-(2-Chloroethyl)-3-tricyclo[3.3.1.13,7]dec-1-ylurea 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:

2-chloroethyl isothiocyanate (1943-83-5) + 1-Adamantanamine (768-94-5) → N-(1-Adamantyl)-N'-(β-chlorethyl)-harnstoff (15004-38-3)

Guidance literature:

In diethyl ether;

DOI:10.1021/jm00324a026

Reference yield:

N-(1-Adamantyl)-N'-(β-chlorethyl)-harnstoff (15004-38-3) → C13H20FN3O2 (14039-08-8)

Guidance literature:

Multi-step reaction with 3 steps

1: NaNO₂, HCO₂H

2: H₂O; acetone / Ambient temperature

3: NaNO₂, HCO₂H

With formic acid; sodium nitrite; In water; acetone;

DOI:10.1021/jm00324a026

Reference yield:

N-(1-Adamantyl)-N'-(β-chlorethyl)-harnstoff (15004-38-3) → C13H20ClN3O2 (14039-10-2)

Guidance literature:

With formic acid; sodium nitrite;

DOI:10.1021/jm00324a026

upstream raw materials:

2-chloroethyl isothiocyanate

1-Adamantanamine

Downstream raw materials:

C₁₃H₂₀ClN₃O₂

N-Adamantan-1-yl-N'-<2-fluor-aethyl>-harnstoff

C₁₃H₂₀FN₃O₂

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