4-Amino-6-bromocinnoline-3-carboxamide , CAS No.161373-36-0

CAS: 161373-36-0 Cat. No.: A976201 Molecular Weight: 267.080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)C(=C(N=N2)C(=O)N)N
• IUPAC Name: 4-amino-6-bromocinnoline-3-carboxamide
• InChIKey: JMIWVFJTQUWLAF-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN4O/c10-4-1-2-6-5(3-4)7(11)8(9(12)15)14-13-6/h1-3H,(H2,11,13)(H2,12,15)
• Molecular Weight: 267.080

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: 2-heteroaryl carboxamides Aminopyridazines Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnoline - 2-heteroaryl carboxamide - Aminopyridazine - Aryl bromide - Aryl halide - Benzenoid - Pyridazine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organobromide - Organohalogen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 267.080 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 265.98 Da
• Monoisotopic Mass: 265.98 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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