5,6,7-trimethyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-1-one - ≥95% , CAS No.90817-87-1

CAS: 90817-87-1 Cat. No.: T1032229 Peso molecular: 177.200 Número EC: 107-474-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C2C=NNC(=O)C2=C(N1C)C
• IUPAC Name: 5,6,7-trimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one
• InChIKey: YHMCEAGPNVSJHN-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O/c1-5-7-4-10-11-9(13)8(7)6(2)12(5)3/h4H,1-3H3,(H,11,13)
• Peso molecular: 177.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolo[3,4-d]pyridazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolo[3,4-d]pyridazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[3,4-d]pyridazines
• Alternative Parents: Pyridazinones N-methylpyrroles Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[3,4-d]pyridazine - Pyridazinone - N-methylpyrrole - Pyridazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolo[3,4-d]pyridazines. These are organic compounds containing a pyrrolo fused to a pyridazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridazine is a six-membered aromatic ring with two adjacent nitrogen atoms, and for carbon atoms.
• 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: 177.200 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 46.400 Ų
• Heavy Atom Count: 13
• 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