Topazolin - ≥98% , CAS No.109605-79-0

CAS: 109605-79-0 Cat. No.: T1344157 PubChem CID: 5481965

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)C
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
• InChIKey: VVXGFIWLFZMBCJ-UHFFFAOYSA-N
• INCHI: 1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3
• Isomere SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)C
• Alternative CAS-Nummer: 109605-79-0
• PubChem CID: 5481965

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-prenylated flavones
• Alternative Parents: 3-O-methylated flavonoids 7-hydroxyflavonoids 5-hydroxyflavonoids 4'-hydroxyflavonoids 3-methoxychromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated flavone - 3-methoxyflavonoid-skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.
• External Descriptors: Flavones and Flavonols

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: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 368.126 Da
• Monoisotopic Mass: 368.126 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 612.000
• 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