(Rac)-IBT6A - ≥98% , CAS No.1412418-47-3

CAS: 1412418-47-3 Cat. No.: I647655 Formule: C₂₂H₂₂N₆O Poids moléculaire: 386.45

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

(Rac)-IBT6A is a racemate of IBT6A. IBT6A is an impurity of Ibrutinib. IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct. Ibrutinib is a selective, irreversible Btk inhibitor with an IC 50 of 0.5 nM .

In Vitro

IBT6A (Compound 14) can be used in synthesis of Ibrutinib and Ibrutinib-based activity-based probes (ABPs). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

(Rac)-IBT6A is a racemate of IBT6A. IBT6A is an impurity of Ibrutinib. IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct. Ibrutinib is a selective, irreversible Btk inhibitor with an IC 50 of 0.5 nM.

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

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

IUPAC Name

3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

InChIKey

GPSQYTDPBDNDGI-UHFFFAOYSA-N

INCHI

1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)

Isomères SMILES

C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

Poids moléculaire

386.45

Reaxy-Rn

23211472

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23211472&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrazoles Diarylethers Pyrazolo[3,4-d]pyrimidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Piperidines Imidolactams Heteroaromatic compounds Dialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Imidolactam - Piperidine - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 50 mg/mL (129.38 mM; Need ultrasonic)
• Poids moléculaire: 386.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.186 Da
• Monoisotopic Mass: 386.186 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 1412418-47-3, the molecular formula is C22H22N6O, and the molecular weight is 386.45 g/mol. InChIKey GPSQYTDPBDNDGI-UHFFFAOYSA-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.