4-Amino-6-fluorocinnoline-3-carboxylic acid - ≥95% , CAS No.161373-43-9

CAS: 161373-43-9 Cat. No.: A708482 Peso molecular: 207.16 PubChem CID: 3074774

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1F)C(=C(N=N2)C(=O)O)N
• IUPAC Name: 4-amino-6-fluorocinnoline-3-carboxylic acid
• InChIKey: QBUGYSNCFMFXMD-UHFFFAOYSA-N
• INCHI: 1S/C9H6FN3O2/c10-4-1-2-6-5(3-4)7(11)8(9(14)15)13-12-6/h1-3H,(H2,11,12)(H,14,15)
• Isómeros SMILES: C1=CC2=C(C=C1F)C(=C(N=N2)C(=O)O)N
• PubChem CID: 3074774
• Peso molecular: 207.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnolines
• Alternative Parents: Aminopyridazines Benzenoids Aryl fluorides Vinylogous amides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnoline - Aminopyridazine - Aryl fluoride - Aryl halide - Benzenoid - Pyridazine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 207.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 207.044 Da
• Monoisotopic Mass: 207.044 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 15
• 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