Ibutilide fumarate - ≥99% , CAS No.122647-32-9

CAS: 122647-32-9 Cat. No.: I276579 Formule: C₂₀H₃₆N₂O₃S·0.5C₄H₄O₄ Poids moléculaire: 442.61 Numéro CE: 687-381-2 PubChem CID: 5281065

GRADE & PURITY ≥99%

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

Room temperature

Shipped In

Normal

Vue d’ensemble

Store at Room Temperature. The product can be stored for up to 12 months.

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

≥99%

Mécanismes biochimiques et physiologiques

Sodium channel activator. Activates inward depolarising slow sodium currents. Increases the refractory period and prolongs myocardial action potential duration. Class III antiarrhythmic active in vivo. Soluble in 1 ml water to give specified mM/ml concent

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥99%

Noms et identifiants

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: Soluble in 1ml of water to give specified mM/ml concentration
• 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

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