Stiripentol-d9 , CAS No.1185239-64-8

CAS: 1185239-64-8 Cat. No.: S334337 Formule: C₁₄H₉D₉O₃ Poids moléculaire: 243.35 PubChem CID: 46782940

Synonyms

BCX 2600-d9

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Stiripentol-d9 is a labeled epilepsy drug. It has been used as co-therapy for treatment of epilepsy. It inhibits the enzymes responsible for metabolism of other anti-convulsant agents.

Specifications

Synonymes

BCX 2600-d9

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.

Noms et identifiants

• Sourires canoniques: CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
• IUPAC Name: (E)-1-(1,3-benzodioxol-5-yl)-5,5,5-trideuterio-4,4-bis(trideuteriomethyl)pent-1-en-3-ol
• InChIKey: IBLNKMRFIPWSOY-QPYRMXHWSA-N
• INCHI: 1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/i1D3,2D3,3D3
• Isomères SMILES: [2H]C([2H])([2H])C(C(/C=C/C1=CC2=C(C=C1)OCO2)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• PubChem CID: 46782940
• Poids moléculaire: 243.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamyl alcohols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamyl alcohols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamyl alcohols
• Alternative Parents: Benzodioxoles Styrenes Secondary alcohols Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamyl alcohol - Benzodioxole - Styrene - Benzenoid - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 64-66° C
• Poids moléculaire: 243.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.182 Da
• Monoisotopic Mass: 243.182 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 9
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1