6-Chloro-3-formylchromone - ≥98%(GC) , CAS No.42248-31-7

CAS: 42248-31-7 Cat. No.: C153610 Molecular Weight: 208.6 EC Number: 806-946-8

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS000267431 | VU0490359-1 | 6-Chloro-3-formylchromone | C2869 | DTXSID20332754 | EN300-18415 | 6-chloro-4-oxo-4H-chromene-3-carbaldehyde | 6-chloro-4-oxo-chromene-3-carbaldehyde | 6-chloro-4-oxochromene-3-carbaldehyde | 6-Chlorochromone-3-carboxaldehyde

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000267431 | VU0490359-1 | 6-Chloro-3-formylchromone | C2869 | DTXSID20332754 | EN300-18415 | 6-chloro-4-oxo-4H-chromene-3-carbaldehyde | 6-chloro-4-oxo-chromene-3-carbaldehyde | 6-chloro-4-oxochromene-3-carbaldehyde | 6-Chlorochromone-3-carboxaldehyde

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488189914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189914
• Canonical Smiles: C1=CC2=C(C=C1Cl)C(=O)C(=CO2)C=O
• IUPAC Name: 6-chloro-4-oxochromene-3-carbaldehyde
• InChIKey: LIGLNCRTMDRUAO-UHFFFAOYSA-N
• INCHI: 1S/C10H5ClO3/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-5H
• Isomeric SMILES: C1=CC2=C(C=C1Cl)C(=O)C(=CO2)C=O
• Molecular Weight: 208.6
• Reaxy-Rn: 475035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=475035&ln=

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: Pyranones and derivatives Aryl-aldehydes Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl-aldehyde - Benzenoid - Pyran - Aryl halide - Aryl chloride - Heteroaromatic compound - Oxacycle - Aldehyde - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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

Associated Targets(Human)

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 167 °C
• Molecular Weight: 208.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.993 Da
• Monoisotopic Mass: 207.993 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 298.000
• 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