2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate

Base Information

• Chemical Name: 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate
• CAS No.: 680199-06-8
• Molecular Formula: C14H19BrN4O9S
• Molecular Weight: 499.296
• UNII: 397986RF9L
• Nikkaji Number: J2.464.301H
• ChEMBL ID: CHEMBL4438907

Synonyms:PR-104A

Chemical Property of 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate

Chemical Property:

• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 498.00561
• Heavy Atom Count: 29
• Complexity: 676

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO

Technology Process of 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate

There total 10 articles about 2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate 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: 93.0%

2-[N-(2-bromoethyl)-2,4-dinitro-6-({[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]amino}carbonyl)anilino]ethyl methanesulfonate (944088-78-2) → PR-104A (680199-06-8)

Guidance literature:

With methanol; methanesulfonic acid; at 20 ℃; for 2h; Product distribution / selectivity;

Reference yield: 81.0%

2-(bis(2-bromoethyl)amino)-N-(2-hydroxyethyl)-3,5-dinitrobenzamide (851627-22-0) + silver methanesulfonate (2386-52-9) → PR-104A (680199-06-8)

Guidance literature:

In acetonitrile; for 2h; Reflux;

DOI:10.1016/j.bmcl.2020.127697

Reference yield: 53.0%

2-[{2-[(methylsulfonyl)oxy]ethyl}-4,6-dinitro-6-({[2-(tetrahydro-2H-pyran-2-yloxy)ethyl] amino}carbonyl)anilino] ethyl methanesulfonate (680199-55-7) → PR-104A (680199-06-8) + C18H24Br2N4O7

Guidance literature:

With lithium bromide; In ethyl acetate; at 60 ℃; for 3h;

upstream raw materials:

2-[N-(2-bromoethyl)-2,4-dinitro-6-({[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]amino}carbonyl)anilino]ethyl methanesulfonate

2-[{2-[(methylsulfonyl)oxy]ethyl}-4,6-dinitro-6-({[2-(tetrahydro-2H-pyran-2-yloxy)ethyl] amino}carbonyl)anilino] ethyl methanesulfonate

2-(bis(2-bromoethyl)amino)-N-(2-hydroxyethyl)-3,5-dinitrobenzamide

silver methanesulfonate

Downstream raw materials:

(4S,5S)-6-[2-[2-[(2-bromoethyl)[2-(methylsulfonyloxy)ethyl]amino]-3,5-dinitrobenzamido]-ethoxy]-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

C₂₂H₃₅⁽³⁾HBrN₄O₁₂PS

C₁₄H₁₈⁽³⁾HBrN₄O₉S

2-((2-bromoethyl)-2,4-dinitro-6-(((2-oxoethyl)amino)carbonyl)anilino)ethyl methanesulfonate

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