Isoquinoline N-oxide - ≥98% , CAS No.1532-72-5

CAS: 1532-72-5 Cat. No.: I167508 Molecular Weight: 145.16 EC Number: 216-242-7

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Overview

Photochemical isomerization of isoquinoline N-oxide in methanol or water has been investigated by steady-light irradiation and flash spectroscopy. It is a useful intermediate for isoquinoline derivatives. It causes the oxidation of fullerene C60under ultrasonic irradiation in air

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189306
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189306
• Canonical Smiles: C1=CC=C2C=[N+](C=CC2=C1)[O-]
• IUPAC Name: 2-oxidoisoquinolin-2-ium
• InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• Isomeric SMILES: C1=CC=C2C=[N+](C=CC2=C1)[O-]
• WGK Germany: 3
• Molecular Weight: 145.16
• Reaxy-Rn: 114345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridinium derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Benzenoid - Pyridinium - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 103-105 °C
• Molecular Weight: 145.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 145.053 Da
• Monoisotopic Mass: 145.053 Da
• Topological Polar Surface Area: 25.500 Ų
• Heavy Atom Count: 11
• 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