3-Phenyl-4-thioxo-3,4-dihydrophthalazine-1-carboxylic acid - ≥97% , CAS No.20988-85-6

CAS: 20988-85-6 Cat. No.: P1010382 Molecular Weight: 282.300

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)N2C(=S)C3=CC=CC=C3C(=N2)C(=O)O
• IUPAC Name: 3-phenyl-4-sulfanylidenephthalazine-1-carboxylic acid
• InChIKey: KNXTVOBGGOILAT-UHFFFAOYSA-N
• INCHI: 1S/C15H10N2O2S/c18-15(19)13-11-8-4-5-9-12(11)14(20)17(16-13)10-6-2-1-3-7-10/h1-9H,(H,18,19)
• Molecular Weight: 282.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Pyridazines and derivatives Benzene and substituted derivatives Thiolactams Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Monocyclic benzene moiety - Pyridazine - Benzenoid - Thiolactam - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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: 282.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.046 Da
• Monoisotopic Mass: 282.046 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 443.000
• 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