Isonicotinic Acid N-Oxide - ≥98%(HPLC) , CAS No.13602-12-5

CAS: 13602-12-5 Cat. No.: I157692 Molecular Weight: 139.11 EC Number: 237-086-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-Carboxypyridine 1-oxide | SY112139 | AKOS000120190 | EINECS 237-086-6 | J-514870 | DTXSID6065557 | Pyridine-4-carboxylic Acid N-Oxide | A807015 | NSC 63044 | ISONICOTINIC ACID N-OXIDE | STL002622 | 4-pyridinecarboxylic acid-1-oxide | J-640109 | pyridine

Storage

Room temperature

Shipped In

Normal

Overview

Isonicotinic acid N-oxide interacts with 3d metal(II) perchlorates in ethanol-triethyl orthoformate leading to partial substitution of perchlorate with isonicotinate-N-oxide anionic groups. It reacts with AgClO4 or AgBF4 to yield distinct crystalline products. It forms polymeric lanthanide(III) complexes.

Specifications

Synonyms

4-Carboxypyridine 1-oxide | SY112139 | AKOS000120190 | EINECS 237-086-6 | J-514870 | DTXSID6065557 | Pyridine-4-carboxylic Acid N-Oxide | A807015 | NSC 63044 | ISONICOTINIC ACID N-OXIDE | STL002622 | 4-pyridinecarboxylic acid-1-oxide | J-640109 | pyridine

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488183002
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183002
• Canonical Smiles: C1=C[N+](=CC=C1C(=O)O)[O-]
• IUPAC Name: 1-oxidopyridin-1-ium-4-carboxylic acid
• InChIKey: QCWTWMJMLSKQCJ-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
• Isomeric SMILES: C1=C[N+](=CC=C1C(=O)O)[O-]
• WGK Germany: 3
• Molecular Weight: 139.11
• Reaxy-Rn: 119571
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119571&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Pyridinium - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

• Melt Point(°C): 268-271°C
• Molecular Weight: 139.110 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.027 Da
• Monoisotopic Mass: 139.027 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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. Yu-Jie Lai, Jun-Yang Ji, Hui-Fang Wang, Zheng Niu, Jian-Ping Lang.  (2023)  Enhanced selectivity of alkane mixture gas on the N-oxide group decorated metal-organic framework.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2023.112670]