3-Amino-6-bromoquinolin-4-ol - ≥95% , CAS No.1153094-27-9

CAS: 1153094-27-9 Cat. No.: A971905 Molecular Weight: 239.070

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)C(=O)C(=CN2)N
• IUPAC Name: 3-amino-6-bromo-1H-quinolin-4-one
• InChIKey: QIAPXLRCEKYPBD-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2O/c10-5-1-2-8-6(3-5)9(13)7(11)4-12-8/h1-4H,11H2,(H,12,13)
• Molecular Weight: 239.070

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: Hydroquinolones Haloquinolines Hydroquinolines Aminopyridines and derivatives Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Aminopyridine - Aryl bromide - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - 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: 239.070 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 237.974 Da
• Monoisotopic Mass: 237.974 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 264.000
• 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