7-((3-Nitrophenyl)(pyridin-2-ylamino)methyl)quinolin-8-ol , CAS No.328029-49-8

CAS: 328029-49-8 Cat. No.: N1261656 Molecular Weight: 372.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)NC(C2=CC(=CC=C2)[N+](=O)[O-])C3=C(C4=C(C=CC=N4)C=C3)O
• IUPAC Name: 7-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
• InChIKey: XJJKLJHRSWOKPT-UHFFFAOYSA-N
• INCHI: 1S/C21H16N4O3/c26-21-17(10-9-14-6-4-12-23-20(14)21)19(24-18-8-1-2-11-22-18)15-5-3-7-16(13-15)25(27)28/h1-13,19,26H,(H,22,24)
• Molecular Weight: 372.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Aminopyridines and derivatives 1-hydroxy-4-unsubstituted benzenoids Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Nitrobenzene - Nitroaromatic compound - Aminopyridine - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Imidolactam - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 372.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 372.122 Da
• Monoisotopic Mass: 372.122 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 528.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1