4-oxo-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde , CAS No.746610-48-0

CAS: 746610-48-0 Cat. No.: O956210 Peso molecular: 350.400 Número EC: 982-840-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(=NN=N2)SC3=C(C(=O)N4C=CC=CC4=N3)C=O
• IUPAC Name: 4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidine-3-carbaldehyde
• InChIKey: VKKBYUFPWVKCRL-UHFFFAOYSA-N
• INCHI: 1S/C16H10N6O2S/c23-10-12-14(17-13-8-4-5-9-21(13)15(12)24)25-16-18-19-20-22(16)11-6-2-1-3-7-11/h1-10H
• Peso molecular: 350.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Diarylthioethers Pyridopyrimidines Aryl-aldehydes Pyrimidones Vinylogous thioesters Benzene and substituted derivatives Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltetrazole - Diarylthioether - Pyridopyrimidine - Aryl thioether - Pyrimidone - Aryl-aldehyde - Monocyclic benzene moiety - Pyridine - Pyrimidine - Vinylogous thioester - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aldehyde - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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: 350.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 350.059 Da
• Monoisotopic Mass: 350.059 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 695.000
• 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