3-Bromocinnolin-4-ol - ≥97% , CAS No.19419-09-1

CAS: 19419-09-1 Cat. No.: B690873 Molecular Weight: 225.04 EC Number: 172-906-5

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C(=NN2)Br
• IUPAC Name: 3-bromo-1H-cinnolin-4-one
• InChIKey: TZRVSTXNTMEAGB-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C(=NN2)Br
• Molecular Weight: 225.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnolines
• Alternative Parents: Pyridazines and derivatives Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnoline - Aryl bromide - Aryl halide - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnolines. These are organic aromatic compounds containing a benzene fused to a pyridazine ring.
• 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: 225.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 223.959 Da
• Monoisotopic Mass: 223.959 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 239.000
• 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