C 1311 - ≥95% , CAS No.138154-39-9

CAS: 138154-39-9 Cat. No.: C1362905 分子式: C₂₀H₂₂N₄O₂ 分子量: 350.41 EC番号: 802-907-4 PubChem CID: 132127

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O
• IUPAC Name: 10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
• InChIKey: CUNDRHORZHFPLY-UHFFFAOYSA-N
• INCHI: 1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
• 異性体SMILES: CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O
• WGKドイツ: 3
• PubChem CID: 132127
• 分子量: 350.41

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: Aminoquinolines and derivatives Hydroquinolones Hydroxyquinolines Hydroquinolines Benzimidazoles 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridone - Aminoquinoline - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - Benzimidazole - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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: 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

化学的性質と物理的性質

• 分子量: 350.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 350.174 Da
• Monoisotopic Mass: 350.174 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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