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

CAS: 1185239-64-8 Cat. No.: S334337 Formula: C₁₄H₉D₉O₃ Molecular Weight: 243.35 PubChem CID: 46782940

Synonyms

BCX 2600-d9

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Synonyms

BCX 2600-d9

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Canonical Smiles

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

Isomeric 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

Molecular Weight

243.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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

Chemical and Physical Properties

• x_melt_point_char: 64-66° C
• Molecular Weight: 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