2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium - ≥96% , CAS No.86604-79-7

CAS: 86604-79-7 Cat. No.: T304796 Molecular Weight: 182.17 EC Number: 617-893-3 PubChem CID: 11217611

GRADE & PURITY ≥96%

Synonyms

2,3,5-Trimethyl-4-nitropyridine 1-oxide? (Omeprazole Impurity | EN300-3473045 | MFCD00800254 | 4-Nitro-2,3,5-trimethylpyridine N-oxide | FT-0692667 | Omeprazole Impurity K | 2,3,5-trimethyl-4-nitropyridine-1-oxide | 2,3,5-trimethyl-4-nitropyridine1-oxide

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 3, 5-Trimethyl-4-nitropyridine 1-oxide? (Omeprazole Impurity | EN300-3473045 | MFCD00800254 | 4-Nitro-2, 3, 5-trimethylpyridine N-oxide | FT-0692667 | Omeprazole Impurity K | 2, 3, 5-trimethyl-4-nitropyridine-1-oxide | 2, 3, 5-trimethyl-4-nitropyridine1-oxide

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504766171
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766171
• Canonical Smiles: CC1=C[N+](=C(C(=C1[N+](=O)[O-])C)C)[O-]
• IUPAC Name: 2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium
• InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3
• Isomeric SMILES: CC1=C[N+](=C(C(=C1[N+](=O)[O-])C)C)[O-]
• PubChem CID: 11217611
• Molecular Weight: 182.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Methylpyridines Pyridinium derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Methylpyridine - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: Moisture sensitive
• Flash Point(°C): 194.4°C
• Boil Point(°C): 397.8°C
• Melt Point(°C): 78 °C
• Molecular Weight: 182.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.069 Da
• Monoisotopic Mass: 182.069 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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