GRADE & PURITY ≥99%

Synonyms

4-Nitrobenzylmesylate

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

4-Nitrobenzylmesylate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

An alkylation reagent to be used with rabbit monoclonal anti-thiophosphate ester antibody and ATP-gamma-S for the identification of direct kinase substrates. Prepare a 50 mM PNBM (12 mg/ml) stock by dissolving PNBM in DMSO and vortexing.

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504768777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768777
• Canonical Smiles: CS(=O)(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl)methyl methanesulfonate
• InChIKey: QZIYKAFPHRTIAI-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
• Isomeric SMILES: CS(=O)(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 231.23
• Reaxy-Rn: 2462119
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2462119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 231.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 231.02 Da
• Monoisotopic Mass: 231.02 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaolong Guo, Hua Yu, Junzhi Xiong, Qian Dai, Yuanyuan Li, Wei Zhang, Xiping Liao, Xiaomei He, Hongli Zhou, Kebin Zhang.  (2024)  Pseudomonas aeruginosa two-component system LadS/PA0034 regulates macrophage phagocytosis via fimbrial protein cupA1.  mBio,  15  (6):   [PMID:38771052] [10.1128/mbio.00616-24]