Bragsin2 - ≥99% , CAS No.342795-08-8

CAS: 342795-08-8 Cat. No.: B1043658 PubChem CID: 799794

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C(C=C1)OC(=CC2=O)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 6-methoxy-5-nitro-2-(trifluoromethyl)chromen-4-one
• InChIKey: WJUILHMXVGFAIS-UHFFFAOYSA-N
• INCHI: 1S/C11H6F3NO5/c1-19-7-3-2-6-9(10(7)15(17)18)5(16)4-8(20-6)11(12,13)14/h2-4H,1H3
• Isomeric SMILES: COC1=C(C2=C(C=C1)OC(=CC2=O)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 799794

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Methoxyanilines Anisoles Nitroaromatic compounds Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Methoxyaniline - Nitroaromatic compound - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Oxacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one 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

Chemical and Physical Properties

• Molecular Weight: 289.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 289.02 Da
• Monoisotopic Mass: 289.02 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 456.000
• 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