5-(Diethylphosphono)-5-methyl-1-pyrroline N-Oxide - ≥98%(N) , CAS No.157230-67-6

CAS: 157230-67-6 Cat. No.: D155393 Molecular Weight: 235.22 EC Number: 680-175-3

GRADE & PURITY ≥98%(N)

Synonyms

Phosphonicacid,P-(3,4-dihydro-2-methyl-1-oxido-2H-pyrrol-2-yl)-,diethylester | D3068 | 5-(DIETHOXYPHOSPHORYL)-5-METHYL-1-PYRROLINE-N-OXIDE | J-009396 | HY-120976 | DEPMPO | 2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium | 2-(diethoxyphospho

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Phosphonicacid, P-(3, 4-dihydro-2-methyl-1-oxido-2H-pyrrol-2-yl)-, diethylester | D3068 | 5-(DIETHOXYPHOSPHORYL)-5-METHYL-1-PYRROLINE-N-OXIDE | J-009396 | HY-120976 | DEPMPO | 2-diethoxyphosphoryl-2-methyl-1-oxido-3, 4-dihydropyrrol-1-ium | 2-(diethoxyphospho

Specifications & Purity

≥98%(N)

Biochemical and Physiological Mechanisms

Spin trap. Longer half-life derivative of DMPO. Distinguishes between superoxide-dependent and independent mechanisms that lead to the hydroxyl radical Detects O-, N-, S- and C-centered free radicals in vivo.

Storage

Store at -20°C

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

≥98%(N)

Names and Identifiers

• Pubchem Sid: 504756819
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756819
• Canonical Smiles: CCOP(=O)(C1(CCC=[N+]1[O-])C)OCC
• IUPAC Name: 2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
• InChIKey: OKCDBZSDRSXFIB-UHFFFAOYSA-N
• INCHI: 1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h8H,4-7H2,1-3H3
• Isomeric SMILES: CCOP(=O)(C1(CCC=[N+]1[O-])C)OCC
• Molecular Weight: 235.22
• Reaxy-Rn: 7027109
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7027109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Pyrrolines Nitrones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Pyrroline - Nitrone - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl 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

• Sensitivity: Hygroscopic；light sensitive
• Molecular Weight: 235.220 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 235.097 Da
• Monoisotopic Mass: 235.097 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1