2-Chloro-3-nitroquinolin-4-amine - ≥95% , CAS No.132521-67-6

CAS: 132521-67-6 Cat. No.: C1021009 PubChem CID: 21898042

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=N2)Cl)[N+](=O)[O-])N
• IUPAC Name: 2-chloro-3-nitroquinolin-4-amine
• InChIKey: UBPICIQNBFNDIQ-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClN3O2/c10-9-8(13(14)15)7(11)5-3-1-2-4-6(5)12-9/h1-4H,(H2,11,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C(=N2)Cl)[N+](=O)[O-])N
• PubChem CID: 21898042

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: 4-aminoquinolines Chloroquinolines Nitroaromatic compounds 2-halopyridines Aminopyridines and derivatives Aryl chlorides Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organochlorides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Haloquinoline - Chloroquinoline - Nitroaromatic compound - Aminopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxoazanium - Amine - Organonitrogen compound - Organochloride - Primary amine - Organohalogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 223.610 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 223.015 Da
• Monoisotopic Mass: 223.015 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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