1-(2-Chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea

Base Information

• Chemical Name: 1-(2-Chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea
• CAS No.: 61367-10-0
• Molecular Formula: C₁₀H₁₉ClN₂O₂
• Molecular Weight: 234.726
• NSC Number: 164692
• DSSTox Substance ID: DTXSID70304229

Synonyms:61367-10-0;NSC164692;1-(2-chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea;DTXSID70304229;NSC-164692

Chemical Property of 1-(2-Chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea

Chemical Property:

• Vapor Pressure: 7.59E-10mmHg at 25°C
• Boiling Point: 446.4°Cat760mmHg
• Flash Point: 223.8°C
• Density: 1.18g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 234.1135055
• Heavy Atom Count: 15
• Complexity: 194

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1CO)NC(=O)NCCCl

Technology Process of 1-(2-Chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea

There total 2 articles about 1-(2-Chloroethyl)-3-[4-(hydroxymethyl)cyclohexyl]urea 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:

trans-4-aminocyclohexanecarboxylic acid ethyl ester hydrochloride (2084-28-8,61367-17-7) → 1-(2-Chloro-ethyl)-3-(4-hydroxymethyl-cyclohexyl)-urea (61367-10-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH, Na2(OCH₂CH₂OMe)2> / toluene

With sodium hydroxide; sodium bis(2-methoxyethoxy)aluminium dihydride; In toluene;

DOI:10.1021/jm00212a019

Reference yield:

2-chloroethyl isothiocyanate (1943-83-5) + ((1R,4R)-4-aminocyclohexyl)methanol (1467-84-1) → 1-(2-Chloro-ethyl)-3-(4-hydroxymethyl-cyclohexyl)-urea (61367-10-0)

Guidance literature:

DOI:10.1021/jm00212a019

Reference yield:

1-(2-Chloro-ethyl)-3-(4-hydroxymethyl-cyclohexyl)-urea (61367-10-0) → 1-(2-Chloro-ethyl)-3-(4-chloromethyl-cyclohexyl)-urea (61367-15-5)

Guidance literature:

With thionyl chloride;

DOI:10.1021/jm00212a019

upstream raw materials:

2-chloroethyl isothiocyanate

((1R,4R)-4-aminocyclohexyl)methanol

trans-4-aminocyclohexanecarboxylic acid ethyl ester hydrochloride

Downstream raw materials:

C₁₁H₁₈ClN₃O₄

1-(2-Chloro-ethyl)-3-(4-chloromethyl-cyclohexyl)-urea

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