3-(4-Methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid , CAS No.36710-94-8

CAS: 36710-94-8 Cat. No.: M1018280 Peso molecular: 296.28 PubChem CID: 2805928

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)O
• IUPAC Name: 3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid
• InChIKey: YTTOIDCLTQRCJL-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O4/c1-22-11-8-6-10(7-9-11)18-15(19)13-5-3-2-4-12(13)14(17-18)16(20)21/h2-9H,1H3,(H,20,21)
• Isómeros SMILES: COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)O
• PubChem CID: 2805928
• Peso molecular: 296.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Pyridazinones Alkyl aryl ethers Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyridazinone - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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: 296.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.08 Da
• Monoisotopic Mass: 296.08 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 483.000
• 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