2-Bromo-9H-thioxanthen-9-one 10,10-dioxide - ≥98%(HPLC) , CAS No.20077-15-0

CAS: 20077-15-0 Cat. No.: B290635

GRADE & PURITY ≥98%(HPLC)

Synonyms

NSC252144 | NSC-252144 | 2-bromo-10,10-dioxo-10lambda6-thioxanthen-9-one | 2-bromo-10,10-dioxothioxanthen-9-one | 2-bromo-10,10-dioxo-10 | 2-Bromo-9H-thioxanthene-9-one-10,10-dioxide | BDBM50059286 | SCHEMBL17954672 | E6-thioxanthen-9-one | 2-Bromo-9H-thi

Storage

Room temperature

Specifications

Sinónimos

NSC252144 | NSC-252144 | 2-bromo-10, 10-dioxo-10lambda6-thioxanthen-9-one | 2-bromo-10, 10-dioxothioxanthen-9-one | 2-bromo-10, 10-dioxo-10 | 2-Bromo-9H-thioxanthene-9-one-10, 10-dioxide | BDBM50059286 | SCHEMBL17954672 | E6-thioxanthen-9-one | 2-Bromo-9H-thi

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=CC(=C3)Br
• IUPAC Name: 2-bromo-10,10-dioxothioxanthen-9-one
• InChIKey: PIPWXKDJFFRUES-UHFFFAOYSA-N
• INCHI: 1S/C13H7BrO3S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)18(12,16)17/h1-7H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=CC(=C3)Br
• Reaxy-Rn: 17528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17528&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiopyrans
      • Subclass 1-benzothiopyrans
        • Level5 Thioxanthenes
          • Level6 Thioxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Thioxanthenes
• Direct Parent: Thioxanthones
• Alternative Parents: Aryl ketones Benzenoids Aryl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthone - Aryl ketone - Benzenoid - Aryl halide - Aryl bromide - Sulfone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thioxanthones. These are compounds containing a thioxanthene moiety which bears an ketone group.
• 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

Objetivos asociados (humanos)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 323.160 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 321.93 Da
• Monoisotopic Mass: 321.93 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 453.000
• 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