Docebenone - Moligand™,≥98% , CAS No.80809-81-0

CAS: 80809-81-0 Cat. No.: D649164 Fórmula: C₂₁H₂₆O₃ Peso molecular: 326.43 Número CE: 635-956-3 PubChem CID: 1967

GRADE & PURITY Moligand™, ≥98%

Synonyms

DOCEBENONE [MART.] | NCGC00015053-08 | Bio2_000473 | NCGC00015053-06 | NCGC00024221-06 | NCGC00015053-02 | 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone | AA 861 | DOCEBENONE [USAN] | NCGC00015053-10 | NCGC00015053-01 | NCGC00024221-04

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

Specifications

Sinónimos

DOCEBENONE [MART.] | NCGC00015053-08 | Bio2_000473 | NCGC00015053-06 | NCGC00024221-06 | NCGC00015053-02 | 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone | AA 861 | DOCEBENONE [USAN] | NCGC00015053-10 | NCGC00015053-01 | NCGC00024221-04

Especificações e pureza

Moligand™,≥98%

Mecanismos bioquímicos e fisiológicos

Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
• IUPAC Name: 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
• INCHI: 1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
• SMILES isoméricas: CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
• CAS alternativo: 80809-81-0
• PubChem CID: 1967
• Termos de entrada MeSH: 2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone;AA 861;AA-861;AA861
• Peso molecular: 326.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty alcohols
• Alternative Parents: P-benzoquinones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Long chain fatty alcohol - Quinone - P-benzoquinone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
• External Descriptors: primary alcohol - acetylenic compound - benzoquinones

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

Propriedades químicas e físicas

• Solubilidade: DMSO : 250 mg/mL (765.86 mM; Need ultrasonic)
• Sensibilidade: Moisture sensitive
• Peso molecular: 326.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 692.000
• 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