4-(3,4-dimethylphenyl)phthalazin-1(2H)-one - ≥98% , CAS No.93517-74-9

CAS: 93517-74-9 Cat. No.: D1045130 PubChem CID: 722589

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)C
• IUPAC Name: 4-(3,4-dimethylphenyl)-2H-phthalazin-1-one
• InChIKey: DJXCVFYQIFRQNR-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-9H,1-2H3,(H,18,19)
• Isomeric SMILES: CC1=C(C=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)C
• PubChem CID: 722589

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: Phthalazinones o-Xylenes Pyridazinones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Diazanaphthalene - Phthalazine - O-xylene - Xylene - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 250.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 250.111 Da
• Monoisotopic Mass: 250.111 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 390.000
• 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