Isozaleplon - ≥97% , CAS No.478081-98-0

CAS: 478081-98-0 Cat. No.: I1012171 Summenformel: C₁₇H₁₅N₅O Molekulargewicht: 305.330

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CCN(C1=CC=CC(=C1)C2=NC3=C(C=NN3C=C2)C#N)C(=O)C
• IUPAC Name: N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)phenyl]-N-ethylacetamide
• InChIKey: ZMUMYMWAIXXLIY-UHFFFAOYSA-N
• INCHI: 1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-22-17(20-16)14(10-18)11-19-22/h4-9,11H,3H2,1-2H3
• Molekulargewicht: 305.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Acetanilides Pyrazolo[1,5-a]pyrimidines Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Acetamides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Acetanilide - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Anilide - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Tertiary carboxylic acid amide - Acetamide - Heteroaromatic compound - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 305.330 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 305.128 Da
• Monoisotopic Mass: 305.128 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 487.000
• 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