Nicotinamide N-Oxide - ≥98% , CAS No.1986-81-8

CAS: 1986-81-8 Cat. No.: N123035 Molecular Weight: 138.12 EC Number: 217-859-4

GRADE & PURITY ≥98%

Synonyms

3-Pyridinecarboxamide, 1-oxide | Nicotinamide N-oxide | InChI=1/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9) | Nicotinamide N1-oxide | 1-oxido-pyridin-1-ium-3-carboxamide | 1-oxide-nicotinamide | J-512155 | AKOS000282814 | nicotinamide-n-oxide | USSFUV

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Nicotinamide N-oxide is a niacin-related compound used in studies of mechanisms of niacin-related granulocyte differentiation of cells such as human promyelocytic leukemia cells (HL-60). Nicotinamide N-oxide reduced expression of c-myc in HL-60 cell line.

Specifications

Synonyms

3-Pyridinecarboxamide, 1-oxide | Nicotinamide N-oxide | InChI=1/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H, (H2, 7, 9) | Nicotinamide N1-oxide | 1-oxido-pyridin-1-ium-3-carboxamide | 1-oxide-nicotinamide | J-512155 | AKOS000282814 | nicotinamide-n-oxide | USSFUV

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754660
• Canonical Smiles: C1=CC(=C[N+](=C1)[O-])C(=O)N
• IUPAC Name: 1-oxidopyridin-1-ium-3-carboxamide
• InChIKey: USSFUVKEHXDAPM-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
• Isomeric SMILES: C1=CC(=C[N+](=C1)[O-])C(=O)N
• WGK Germany: 3
• Molecular Weight: 138.12
• Reaxy-Rn: 115925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Heteroaromatic compounds Carboximidic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Heteroaromatic compound - Azacycle - Carboximidic acid derivative - Carboximidic acid - 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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• External Descriptors: a small molecule

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

Associated Targets(Human)

MTARC1 Tbio Mitochondrial amidoxime-reducing component 1 (51 Activities)

Discover Target: MTARC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 291-293°C
• Molecular Weight: 138.120 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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. Haitao Yang, Xinyu Zhou, Baihao Zhang, Yuzhen Shan, Yichen Jin, Enzhuang Pan, Dong Xu, Liwen Fan, Panpan Zhao, Yong Sun, Jingquan Dong.  (2025)  HSP90α facilitates the dephosphorylation of DRP1 at the Ser637 residue, thereby promoting NLRP3 inflammasome activation and exacerbating brain injury in sepsis.  FREE RADICAL BIOLOGY AND MEDICINE,      [PMID:41314440] [10.1016/j.freeradbiomed.2025.11.056]