(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetic acid - ≥95% , CAS No.127828-88-0

CAS: 127828-88-0 Cat. No.: O1366974 Peso molecular: 280.29 Número EC: 644-910-1 PubChem CID: 819382

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: C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)O
• IUPAC Name: 2-(1-oxo-4-phenylphthalazin-2-yl)acetic acid
• InChIKey: GYXUGIHFRFKEMD-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O3/c19-14(20)10-18-16(21)13-9-5-4-8-12(13)15(17-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
• Isómeros SMILES: C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)O
• PubChem CID: 819382
• Peso molecular: 280.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phthalazinones Alpha amino acids and derivatives Pyridazinones Benzene and substituted derivatives Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Phthalazine - Alpha-amino acid or derivatives - Diazanaphthalene - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 280.085 Da
• Monoisotopic Mass: 280.085 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• 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