1，3-Dihydro-2H-imidazo[4，5-b]pyrazin-2-one - ≥97% , CAS No.16328-63-5

CAS: 16328-63-5 Cat. No.: D697084 Peso molecular: 136.11 PubChem CID: 279243

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CN=C2C(=N1)NC(=O)N2
• IUPAC Name: 1,3-dihydroimidazo[4,5-b]pyrazin-2-one
• InChIKey: CGKLYWOFLUIKCX-UHFFFAOYSA-N
• INCHI: 1S/C5H4N4O/c10-5-8-3-4(9-5)7-2-1-6-3/h1-2H,(H2,6,7,8,9,10)
• Isómeros SMILES: C1=CN=C2C(=N1)NC(=O)N2
• PubChem CID: 279243
• Peso molecular: 136.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyrazines
• Alternative Parents: Pyrazines Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyrazine - Pyrazine - Heteroaromatic compound - Imidazole - Azole - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
• 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: 136.110 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.039 Da
• Monoisotopic Mass: 136.039 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• 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