Ammonium 6-bromoquinazoline-4-carboxylate - ≥95% , CAS No.474710-80-0

CAS: 474710-80-0 Cat. No.: A1353320 PubChem CID: 22032170

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1Br)C(=NC=N2)C(=O)[O-].[NH4+]
• IUPAC Name: azanium;6-bromoquinazoline-4-carboxylate
• InChIKey: PUZDCVNKSLYUFD-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrN2O2.H3N/c10-5-1-2-7-6(3-5)8(9(13)14)12-4-11-7;/h1-4H,(H,13,14);1H3
• Isómeros SMILES: C1=CC2=C(C=C1Br)C(=NC=N2)C(=O)[O-].[NH4+]
• CAS alternativo: 474710-80-0
• PubChem CID: 22032170

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: Quinazolines
• Alternative Parents: Pyrimidinecarboxylic acids Benzenoids Aryl bromides Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidine-6-carboxylic acid - Pyrimidine-6-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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: 270.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 268.98 Da
• Monoisotopic Mass: 268.98 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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: 2

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