IBT6A hydrochloride - ≥99% , CAS No.1553977-42-6

CAS: 1553977-42-6 Cat. No.: I648573 Formula: C₂₂H₂₃ClN₆O Peso molecolare: 422.91 PubChem CID: 78357770

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Panoramica

IBT6A hydrochloride 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

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

IBT6A hydrochloride 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.

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

InChIKey

ATLAMSZMAHXMSQ-PKLMIRHRSA-N

INCHI

1S/C22H22N6O.ClH/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);1H/t16-;/m1./s1

Isomeri SMILES

C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl

PubChem CID

78357770

Peso molecolare

422.91

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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Piperidine - Pyrimidine - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Ether - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: DMSO : 100 mg/mL (236.46 mM; Need ultrasonic)
• Peso molecolare: 422.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 422.162 Da
• Monoisotopic Mass: 422.162 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 1553977-42-6, the molecular formula is C22H23ClN6O, and the molecular weight is 422.91 g/mol. InChIKey ATLAMSZMAHXMSQ-PKLMIRHRSA-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.