8-bromo-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione , CAS No.101072-04-2

CAS: 101072-04-2 Cat. No.: B1311573 Peso molecular: 363.17 Número EC: 168-658-2

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC=CC=C3
• IUPAC Name: 8-bromo-3-methyl-7-phenacylpurine-2,6-dione
• InChIKey: MDRUDFVHNBRYOO-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrN4O3/c1-18-11-10(12(21)17-14(18)22)19(13(15)16-11)7-9(20)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,21,22)
• Peso molecular: 363.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aryl alkyl ketones Benzoyl derivatives Pyrimidones Aryl bromides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organobromides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Aryl alkyl ketone - Benzoyl - Pyrimidone - Aryl bromide - Benzenoid - Aryl halide - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Lactam - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 363.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 362.001 Da
• Monoisotopic Mass: 362.001 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• 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