BMS-564929 - ≥96% , CAS No.627530-84-1

CAS: 627530-84-1 Cat. No.: B126099 Formule: C₁₄H₁₂ClN₃O₃ Poids moléculaire: 305.72 Numéro CE: 806-265-6

GRADE & PURITY ≥96%

Synonyms

2-Chloro-3-methyl-4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile, analytical standard | 8NH | MS-24420 | 2-Chloro-4-[(7r,7as)-7-Hydroxy-1,3-Dioxotetrahydro-1h-Pyrrolo[1,2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitril

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

2-Chloro-3-methyl-4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile, analytical standard | 8NH | MS-24420 | 2-Chloro-4-[(7r,7as)-7-Hydroxy-1,3-Dioxotetrahydro-1h-Pyrrolo[1,2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitril

Spécifications et pureté

≥96%

Mécanismes biochimiques et physiologiques

Highly potent and selective androgen receptor (AR) agonist (EC50= 0.44 nM). Exhibits selectivity for ARs over estrogen, glucocorticoid and mineralocorticoid receptors and no significant binding to steroid hormone binding globulin or aromatase. Also exhibi

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

AGONIST

Pureté

≥96%

Noms et identifiants

• Sourires canoniques: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O
• IUPAC Name: 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
• InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
• INCHI: 1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
• Isomères SMILES: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
• Poids moléculaire: 305.72
• Reaxy-Rn: 41614917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41614917&ln=

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 Alpha amino acids and derivatives Benzonitriles Toluenes N-acyl ureas Chlorobenzenes Aryl chlorides Pyrrolidines Dicarboximides Secondary alcohols Azacyclic compounds Nitriles Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - Benzonitrile - Chlorobenzene - Ureide - Toluene - Halobenzene - N-acyl urea - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Pyrrolidine - Dicarboximide - Carbonic acid derivative - Urea - Secondary alcohol - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 30.57, Max Conc. mM: 100
• Poids moléculaire: 305.710 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 305.057 Da
• Monoisotopic Mass: 305.057 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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