4D-083 - ≥97% , CAS No.87769-56-0

CAS: 87769-56-0 Cat. No.: D1286702 Fórmula: C₁₁H₉N₃O₂ Peso molecular: 215.21 PubChem CID: 1475328

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)N
• IUPAC Name: 6-oxo-3-phenyl-1H-pyridazine-5-carboxamide
• InChIKey: MNHJGWMXKBMNTD-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O2/c12-10(15)8-6-9(13-14-11(8)16)7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,16)
• SMILES isoméricas: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)N
• PubChem CID: 1475328
• Peso molecular: 215.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Pyridazinones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by 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

Propriedades químicas e físicas

• Peso molecular: 215.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.069 Da
• Monoisotopic Mass: 215.069 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 379.000
• 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