Savirin - ≥95% , CAS No.866350-26-7

CAS: 866350-26-7 Cat. No.: S1298067 Summenformel: C₁₈H₁₆N₄O₃S Molekulargewicht: 368.42 PubChem CID: 3243271

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)C1=CC=C(C=C1)S(=O)(=O)C2=NNN3C2=NC(=O)C4=CC=CC=C43
• IUPAC Name: 3-(4-propan-2-ylphenyl)sulfonyl-1H-triazolo[1,5-a]quinazolin-5-one
• InChIKey: GIFXGSITUBUVGH-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4O3S/c1-11(2)12-7-9-13(10-8-12)26(24,25)18-16-19-17(23)14-5-3-4-6-15(14)22(16)21-20-18/h3-11,21H,1-2H3
• Isomere SMILES: CC(C)C1=CC=C(C=C1)S(=O)(=O)C2=NNN3C2=NC(=O)C4=CC=CC=C43
• PubChem CID: 3243271
• Molekulargewicht: 368.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Triazolopyrimidines Phenylpropanes Cumenes Benzenesulfonyl compounds Pyrimidones Vinylogous amides Triazoles Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Cumene - Phenylpropane - Benzenesulfonyl group - Triazolopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Heteroaromatic compound - Sulfone - Sulfonyl - Triazole - 1,2,3-triazole - Vinylogous amide - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 368.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 368.094 Da
• Monoisotopic Mass: 368.094 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 745.000
• 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