4-Amino-3-nitroquinoline - ≥98% , CAS No.42606-33-7

CAS: 42606-33-7 Cat. No.: A184486 Molecular Weight: 189.2

GRADE & PURITY ≥98%

Synonyms

AB06714 | 4-butyl-[1,1:4,1-terphenyl]-4-carbonitrile | 2NB | A825959 | 4-Amino-3-nitroquinoline | FT-0687993 | AS-58349 | NSC131346 | NSC-131346 | 4-Quinolinamine,3-nitro- | J-514372 | Q27453122 | SKPRPEJLFKCOAB-UHFFFAOYSA-N | 3-nitro-4-aminoquinoline | M

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB06714 | 4-butyl-[1, 1:4, 1-terphenyl]-4-carbonitrile | 2NB | A825959 | 4-Amino-3-nitroquinoline | FT-0687993 | AS-58349 | NSC131346 | NSC-131346 | 4-Quinolinamine, 3-nitro- | J-514372 | Q27453122 | SKPRPEJLFKCOAB-UHFFFAOYSA-N | 3-nitro-4-aminoquinoline | M

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758279
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758279
• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C=N2)[N+](=O)[O-])N
• IUPAC Name: 3-nitroquinolin-4-amine
• InChIKey: SKPRPEJLFKCOAB-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C=N2)[N+](=O)[O-])N
• Molecular Weight: 189.2
• Reaxy-Rn: 166350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=166350&ln=

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 Nitroaromatic compounds Aminopyridines and derivatives Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Nitroaromatic compound - Aminopyridine - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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: 189.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 189.054 Da
• Monoisotopic Mass: 189.054 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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