A-967079 - Moligand™,≥98% , CAS No.1170613-55-4

CAS: 1170613-55-4 Cat. No.: A768939 Peso molecular: 207.24 PubChem CID: 42641861

GRADE & PURITY Moligand™, ≥98%

Synonyms

1-Penten-3-one, 1-(4-fluorophenyl)-2-methyl-, oxime, (1E,3E)

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

A-967079 is a selective TRPA1 receptor antagonist with IC50s of 67 nM and 289 nM for human and rat TRPA1 receptors, respectively, and good CNS penetration.

A-967079 can prevent both neuropathic and inflammatory pain. It can reduce the cold pain hypersensitivity caused by nerve damage.

Specifications

Sinónimos

1-Penten-3-one, 1-(4-fluorophenyl)-2-methyl-, oxime, (1E, 3E)

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

A-967079 is an effective and selective transient receptor potential ankyrin 1 (TRPA1) antagonist. Its IC50 values on human and rat TRPA1 receptors are 50 nM and 289 nM respectively. It shows minimal or no activity in 89 other tested TRP channels or G prot

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCC(=NO)C(=CC1=CC=C(C=C1)F)C
• IUPAC Name: (NE)-N-[(E)-1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
• InChIKey: HKROEBDHHKMNBZ-CHBKHGQFSA-N
• INCHI: 1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12+
• Isómeros SMILES: CC/C(=N\O)/C(=C/C1=CC=C(C=C1)F)/C
• WGK Alemania: 3
• PubChem CID: 42641861
• Peso molecular: 207.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Ketoximes Organofluorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Ketoxime - Oxime - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 207.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.106 Da
• Monoisotopic Mass: 207.106 Da
• Topological Polar Surface Area: 32.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1