N-tert-Butyl-α-(4-pyridyl-1-oxide)nitrone(POBN) - ≥98%(HPLC) , CAS No.66893-81-0

CAS: 66893-81-0 Cat. No.: N159635 Molecular Weight: 194.23

GRADE & PURITY ≥98%(HPLC)

Synonyms

POBN | AS-55806 | DTXSID60217036 | N-TERT-BUTYL-.ALPHA.-(4-PYRIDYL-1-OXIDE) NITRONE | tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium | (Z)-2-methyl-N-((1-oxidopyridin-4-yl)methylene)propan-2-amine oxide | AKOS025394798 | HY-114713 | 2140SM8Q5O |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

POBN | AS-55806 | DTXSID60217036 | N-TERT-BUTYL-.ALPHA.-(4-PYRIDYL-1-OXIDE) NITRONE | tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium | (Z)-2-methyl-N-((1-oxidopyridin-4-yl)methylene)propan-2-amine oxide | AKOS025394798 | HY-114713 | 2140SM8Q5O |

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)[N+](=CC1=CC=[N+](C=C1)[O-])[O-]
• IUPAC Name: N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
• InChIKey: RNRMWTCECDHNQU-WQLSENKSSA-N
• INCHI: 1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
• Isomeric SMILES: CC(C)(C)/[N+](=C/C1=CC=[N+](C=C1)[O-])/[O-]
• WGK Germany: 3
• Molecular Weight: 194.23
• Reaxy-Rn: 1453764
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1453764&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Shiff bases Nitrones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Nitrone - Shiff base - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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: Solubility in Methanol almost transparency;solubility water: soluble 10 mg/mL, clear, colorless to faintly yellow
• Sensitivity: Heat sensitive;Light sensitive
• Melt Point(°C): 183-185°C
• Molecular Weight: 194.230 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 194.106 Da
• Monoisotopic Mass: 194.106 Da
• Topological Polar Surface Area: 54.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

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