Nitrogen mustard N-oxide

Base Information

• Chemical Name: Nitrogen mustard N-oxide
• CAS No.: 126-85-2
• Molecular Formula: C5H11 Cl2 N O
• Molecular Weight: 172.054
• Hs Code.: 2921199090
• UNII: 2Q86QAR1PN
• DSSTox Substance ID: DTXSID7020976
• Nikkaji Number: J1.510E
• Wikidata: Q27155895
• ChEMBL ID: CHEMBL502759
• Mol file: 126-85-2.mol

Synonyms:Bis(2-chloroethyl)methylamine;Caryolysine;Chlorethazine;Chlormethine;Cloramin;Embichin;Hydrochloride N-Oxide, Mechlorethamine;Hydrochloride, Mechlorethamine;Mechlorethamine;Mechlorethamine Hydrochloride;Mechlorethamine Hydrochloride N Oxide;Mechlorethamine Hydrochloride N-Oxide;Mechlorethamine N Oxide;Mechlorethamine N-Oxide;Mechlorethamine Oxide;Methylchlorethamine;Mitomen;Mustargen;Mustine;N-Oxide, Mechlorethamine Hydrochloride;N-Oxide, Nitrogen Mustard;Nitrogen Mustard;Nitrogen Mustard N Oxide;Nitrogen Mustard N-Oxide;Nitrogranulogen;Nitromin;NSC 10107;NSC 762;NSC-10107;NSC-762;NSC10107;NSC762

Chemical Property of Nitrogen mustard N-oxide

Chemical Property:

• Melting Point: -60oC
• Refractive Index: 1.5680 (estimate)
• Boiling Point: °Cat760mmHg
• PKA: 4.54±0.50(Predicted)
• Flash Point: °C
• PSA: 29.43000
• Density: g/cm³
• LogP: 1.42930
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 171.0217694
• Heavy Atom Count: 9
• Complexity: 73.4

Purity/Quality:

98%min ^*data from raw suppliers

Bis(2-chloroethyl)methylamineN-Oxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+](CCCl)(CCCl)[O-]

Technology Process of Nitrogen mustard N-oxide

There total 3 articles about Nitrogen mustard N-oxide 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:

→ bis-(2-chloro-ethyl)-methyl-amine oxide (126-85-2)

Guidance literature:

With peracetic acid; sodium hydrogencarbonate; at 25 ℃;

DOI:10.1080/10903120190940074

Reference yield:

nitrogen mustard (51-75-2) → bis-(2-chloro-ethyl)-methyl-amine oxide (126-85-2) + N-(2-chloroethyl)-N-(2-hydroxylethyl)methylamine N-oxide

Guidance literature:

With phthalic anhydride; urea hydrogen peroxide adduct; at 20 ℃; for 0.5h;

DOI:10.1016/j.ijms.2012.08.005

Reference yield:

nitrogen mustard (51-75-2) → bis-(2-chloro-ethyl)-methyl-amine oxide (126-85-2)

Guidance literature:

With diethyl ether; water; dihydrogen peroxide; Reagens 4:Acetanhydrid;

upstream raw materials:

nitrogen mustard

Downstream raw materials:

formaldehyd

N,N-bis(chloro-2-ethyl)amine

dimethyl amine

Refernces

• 1、 Sridhar,Karthikraj,Murty,Raju, N. Prasada,Vairamani,Prabhakar. "Mass spectral analysis of N-oxides of nitrogen mustards, and N,N-dialkylaminoethyl-2-chlorides under electrospray ionization conditions". . p. 15 - 20. Retrieved 2013.