Atalaphylline - ≥98% , CAS No.28233-35-4

CAS: 28233-35-4 Cat. No.: A1264641 PubChem CID: 442887

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
• IUPAC Name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
• InChIKey: GLXYKTASIIUSRC-UHFFFAOYSA-N
• INCHI: 1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27)
• 異性体SMILES: CC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
• 代替CAS番号: 28233-35-4
• PubChem CID: 442887

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Benzoquinolines
        • Level5 Acridines
          • Level6 Acridones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Acridines
• Direct Parent: Acridones
• Alternative Parents: Hydroquinolones 8-hydroxyquinolines Hydroquinolines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Vinylogous amides Vinylogous acids Heteroaromatic compounds Polyols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridone - Dihydroquinolone - 8-hydroxyquinoline - Dihydroquinoline - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Polyol - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
• External Descriptors: Acridone alkaloids

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

化学的性質と物理的性質

• 分子量: 379.400 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 379.178 Da
• Monoisotopic Mass: 379.178 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 635.000
• 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