1-methoxyisoquinolin-3-amine - ≥97% , CAS No.80900-33-0

CAS: 80900-33-0 Cat. No.: M679874 PubChem CID: 15573548

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=NC(=CC2=CC=CC=C21)N
• IUPAC Name: 1-methoxyisoquinolin-3-amine
• InChIKey: OUOBWPTYRNVBLQ-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O/c1-13-10-8-5-3-2-4-7(8)6-9(11)12-10/h2-6H,1H3,(H2,11,12)
• Isomeric SMILES: COC1=NC(=CC2=CC=CC=C21)N
• PubChem CID: 15573548

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Isoquinolines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Isoquinoline - Alkyl aryl ether - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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

• Molecular Weight: 174.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.079 Da
• Monoisotopic Mass: 174.079 Da
• Topological Polar Surface Area: 48.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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