3-Arylisoquinolinamine derivative - ≥99% , CAS No.1029008-71-6

CAS: 1029008-71-6 Cat. No.: A1323894 Molecular Weight: 293.4

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC2=C(N=C(C=C2C=C1)C3=CC(=CC=C3)OC)N
• IUPAC Name: 3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine
• InChIKey: SSNNAZIMPALQIR-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O/c1-21(2)14-8-7-12-10-17(20-18(19)16(12)11-14)13-5-4-6-15(9-13)22-3/h4-11H,1-3H3,(H2,19,20)
• Molecular Weight: 293.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Aminoquinolines and derivatives Isoquinolines and derivatives Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Aminoquinoline - Isoquinoline - Phenoxy compound - Anisole - Methoxybenzene - Dialkylarylamine - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary amine - Azacycle - Ether - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 293.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 293.153 Da
• Monoisotopic Mass: 293.153 Da
• Topological Polar Surface Area: 51.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 362.000
• 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