3-Oxo-6-phenyl-2,3-dihydropyridazine-4-carboxylic acid - ≥97% , CAS No.87769-67-3

CAS: 87769-67-3 Cat. No.: O1030751 Molecular Weight: 216.19 PubChem CID: 12148934

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)O
• IUPAC Name: 6-oxo-3-phenyl-1H-pyridazine-5-carboxylic acid
• InChIKey: PWPFONMCUWVZRW-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O3/c14-10-8(11(15)16)6-9(12-13-10)7-4-2-1-3-5-7/h1-6H,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)O
• PubChem CID: 12148934
• Molecular Weight: 216.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Pyridazinones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic 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 - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 216.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.053 Da
• Monoisotopic Mass: 216.053 Da
• Topological Polar Surface Area: 78.800 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