1-(2-Chloroethyl)-3-(4-methylcyclohexyl)urea

Base Information

• Chemical Name: 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)urea
• CAS No.: 13908-15-1
• Molecular Formula: C10H19 Cl N2 O
• Molecular Weight: 218.727
• Hs Code.: 2924299090
• NSC Number: 95968
• DSSTox Substance ID: DTXSID30294359
• Nikkaji Number: J599.793C
• Mol file: 13908-15-1.mol

Synonyms:1-(2-Chloroethyl)-3-(4-methylcyclohexyl)urea;13908-15-1;N-(2-CHLOROETHYL)-N/'-(4-METHYLCYCLOHEXYL)UREA;NSC95968;DTXSID30294359;TVRUQFGPXZSUMS-UHFFFAOYSA-N;NSC-95968;N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)urea;N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)urea #;33059-82-4

Chemical Property of 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)urea

Chemical Property:

• PSA: 44.62000
• LogP: 2.69840
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 218.1185909
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(CC1)NC(=O)NCCCl

Technology Process of 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)urea

There total 2 articles about 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)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:

N-<2-chloroethyl>-N'-<4-methylcyclohexyl>-N-nitrosourea (13909-09-6) → ethanol (64-17-5) + 1-(4-methylcyclohexyl)-3-(2-chloroethyl)urea (13908-15-1) + ethylamine (75-04-7,85404-22-4) + 4-methylcyclohexylamine (6321-23-9)

Guidance literature:

With potassium hydroxide; aluminum nickel; In methanol; Product distribution; Mechanism; degradation under various conditions (HBr in glac. CH₃CO₂H) with preparation of nonmutagenic reaction mixtures of products;

DOI:10.1002/jps.2600780811

Reference yield:

2-chloroethyl isothiocyanate (1943-83-5) + 4-methylcyclohexylamine (6321-23-9) → 1-(4-methylcyclohexyl)-3-(2-chloroethyl)urea (13908-15-1)

Guidance literature:

In diethyl ether;

DOI:10.1021/jm00324a026

Reference yield: 100.0%

1-(4-methylcyclohexyl)-3-(2-chloroethyl)urea (13908-15-1) → N-<2-chloroethyl>-N'-<4-methylcyclohexyl>-N-nitrosourea (13909-09-6)

Guidance literature:

With tin(IV) chloride; sodium nitrite; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1055/s-2006-942397

upstream raw materials:

2-chloroethyl isothiocyanate

4-methylcyclohexylamine

N-<2-chloroethyl>-N'-<4-methylcyclohexyl>-N-nitrosourea

Downstream raw materials:

N-<2-chloroethyl>-N'-<4-methylcyclohexyl>-N-nitrosourea

Refernces

• 1、 Johnston,McCaleb,Opliger,Montgomery. "The synthesis of potential anticancer agents. XXXVI. N-nitrosoureas. II. Haloalkyl derivatives.". . p. 892 - 911. Retrieved 2007/10/05.