RU58841 - ≥99% , CAS No.154992-24-2

CAS: 154992-24-2 Cat. No.: R339893 Fórmula: C₁₇H₁₈F₃N₃O₃ Peso molecular: 369.34 PubChem CID: 132981

GRADE & PURITY ≥99%

Synonyms

0D8FJQ0ADW | NCGC00378632-02 | 4-(4,4-dimethyl 2,5-dioxo 3-(4-hydroxy butyl) 1-imidazolidinyl) 2-(trifluoromethyl) benzonitrile | 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile | HY-10561 | 4-(3-(4-hydroxybu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

0D8FJQ0ADW | NCGC00378632-02 | 4-(4,4-dimethyl 2,5-dioxo 3-(4-hydroxy butyl) 1-imidazolidinyl) 2-(trifluoromethyl) benzonitrile | 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile | HY-10561 | 4-(3-(4-hydroxybu

Especificações e pureza

≥99%

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.

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504757015
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757015
• Sorrisos canónicos: CC1(C(=O)N(C(=O)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
• IUPAC Name: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N
• INCHI: 1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
• SMILES isoméricas: CC1(C(=O)N(C(=O)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
• PubChem CID: 132981
• Peso molecular: 369.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Trifluoromethylbenzenes Alpha amino acids and derivatives Benzonitriles N-acyl ureas Dicarboximides Nitriles Alkanolamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary alcohols Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylhydantoin - Phenylimidazolidine - Trifluoromethylbenzene - Alpha-amino acid or derivatives - Benzonitrile - Ureide - N-acyl urea - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Alkanolamine - Carbonitrile - Nitrile - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl 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

Alvos associados (humanos)

AR Tclin Androgen receptor (6 Activities)

Discover Target: AR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Skin (286 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Syrian golden hamster (1610 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: ≥36.9 mg/mL in DMSO; insoluble in H2O; ≥87.6 mg/mL in EtOH
• Ponto de fusão (°C): 103.5-104.2° C
• Peso molecular: 369.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 369.13 Da
• Monoisotopic Mass: 369.13 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 611.000
• 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