4-Methoxypyridine-N-oxide - ≥98% , CAS No.1122-96-9

CAS: 1122-96-9 Cat. No.: M119964 Molecular Weight: 125.13 Beilstein Registry Number: 115212 EC Number: 214-367-1

GRADE & PURITY ≥98%

Synonyms

4-methoxypiridine-N-oxide | AC-4673 | BOFAIBPJCWFJFT-UHFFFAOYSA-N | Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)- | Q63392151 | SY070179 | 4-methoxypyridine--N-oxide | 4-Methoxypyridine-N-oxide | 4-MethoxypyridineN-oxide | AB00619 | Pyridine, 4-methoxy-1-ox

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-methoxypiridine-N-oxide | AC-4673 | BOFAIBPJCWFJFT-UHFFFAOYSA-N | Cinchonan-9-ol, 6'-methoxy-, (8.alpha., 9R)- | Q63392151 | SY070179 | 4-methoxypyridine--N-oxide | 4-Methoxypyridine-N-oxide | 4-MethoxypyridineN-oxide | AB00619 | Pyridine, 4-methoxy-1-ox

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=[N+](C=C1)[O-]
• IUPAC Name: 4-methoxy-1-oxidopyridin-1-ium
• InChIKey: BOFAIBPJCWFJFT-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
• Isomeric SMILES: COC1=CC=[N+](C=C1)[O-]
• Molecular Weight: 125.13
• Beilstein: 115212
• Reaxy-Rn: 115212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridinium - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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
• Melt Point(°C): 99-104°C
• Molecular Weight: 125.130 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.048 Da
• Monoisotopic Mass: 125.048 Da
• Topological Polar Surface Area: 34.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.100
• 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. Jun Zhang, Xiu-tian-feng E, Bo Yang, Xiumei Ma, Xueping Wang, Ninghui Chang, Qiuyu Zhang, Ji-Jun Zou, Junjian Xie.  (2024)  Synthesis of Highly Strained Cyclobutane Fuels via Room-Temperature-Integrated Oxidation/[2 + 2] Cycloaddition of Lignocellulose-Based Cyclic Ketones and Cyclic Alcohols.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c04927]