Thalifoline - ≥99% , CAS No.21796-15-6

CAS: 21796-15-6 Cat. No.: T1355112 Peso molecular: 207.23

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN1CCC2=CC(=C(C=C2C1=O)O)OC
• IUPAC Name: 7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• InChIKey: WPKMGEQXTYQXGI-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3
• Peso molecular: 207.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• External Descriptors: hydroxyquinoline - quinolone

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: 207.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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