Ibutilide Fumarate - ≥97% , HERG blocker, CAS No.122647-32-9, HERG blocker

CAS: 122647-32-9 Cat. No.: E129551 Formule: C₂₀H₃₆N₂O₃S·0.5C₄H₄O₄ Poids moléculaire: 442.61 Numéro CE: 687-381-2 PubChem CID: 5281065

GRADE & PURITY ≥97%

Synonyms

DTXCID1028578 | IBUTILIDE FUMARATE (MART.) | SCHEMBL42073 | N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide hemifumarate | Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide),but-2-enedioicacid | NCGC00181771-0

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

A sodium channel protein inhibitor.

Specifications

Synonymes

DTXCID1028578 | IBUTILIDE FUMARATE (MART.) | SCHEMBL42073 | N-(4-(4-(ethyl(heptyl)amino)-1-hydroxybutyl)phenyl)methanesulfonamide hemifumarate | Bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide),but-2-enedioicacid | NCGC00181771-0

Spécifications et pureté

≥97%

Mécanismes biochimiques et physiologiques

Class III antiarrhythmic. Blocks the rapid component of delayed rectifier K+current (IKr); also blocks hERG channels and L-type Ca2+channels. Shown to activate a slow inward Na+current in guinea pig ventricular cells. Used to terminate atrial fibrillation

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

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

Type d'action

BLOCKER

Mécanisme d'action

HERG blocker

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488195223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195223
• Sourires canoniques: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
• InChIKey: PCIOHQNIRPWFMV-WXXKFALUSA-N
• INCHI: 1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• Isomères SMILES: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=C/C(=O)O)\C(=O)O
• WGK Allemagne: 1
• PubChem CID: 5281065
• Poids moléculaire: 442.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Sulfanilides Aralkylamines Unsaturated fatty acids Organosulfonamides Organic sulfonamides Dicarboxylic acids and derivatives Aminosulfonyl compounds Trialkylamines Secondary alcohols Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Phenylbutylamine - Sulfanilide - Aralkylamine - Dicarboxylic acid or derivatives - Organic sulfonic acid amide - Organosulfonic acid amide - Fatty acyl - Fatty acid - Unsaturated fatty acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Aromatic alcohol - Organopnictogen compound - Alcohol - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Cibles associées (humaines)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 44.26, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 44.26, Max Conc. mM: 100
• Sensibilité: moisture sensitive
• Poids moléculaire: 885.200 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 30
• Exact Mass: 884.5 Da
• Monoisotopic Mass: 884.5 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 122647-32-9, the molecular formula is C20H36N2O3S·0.5C4H4O4, and the molecular weight is 442.61 g/mol. InChIKey PCIOHQNIRPWFMV-WXXKFALUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.