MedKoo Cat#: 123082 | Name: N-piperidine Ibrutinib HCl
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

N-piperidine Ibrutinib hydrochloride, a reversible Ibrutinib derivative, is a potent BTK inhibitor.

Chemical Structure

N-piperidine Ibrutinib HCl
N-piperidine Ibrutinib HCl
CAS#2231747-18-3 (HCl)

Theoretical Analysis

MedKoo Cat#: 123082

Name: N-piperidine Ibrutinib HCl

CAS#: 2231747-18-3 (HCl)

Chemical Formula: C22H23ClN6O

Exact Mass: 0.0000

Molecular Weight: 422.92

Elemental Analysis: C, 62.48; H, 5.48; Cl, 8.38; N, 19.87; O, 3.78

Price and Availability

Size Price Availability Quantity
50mg USD 750.00 2 Weeks
100mg USD 1,250.00 2 Weeks
1g USD 3,850.00 2 Weeks
2g USD 6,450.00 2 Weeks
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Related CAS #
330785-90-5 (free base) 2231747-18-3 (HCl)
Synonym
N-piperidine Ibrutinib hydrochloride; N-piperidine Ibrutinib (hydrochloride); N-piperidine Ibrutinib HCl
IUPAC/Chemical Name
3-(4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
InChi Key
ORBFZIXZKIUECG-UHFFFAOYSA-N
InChi Code
InChI=1S/C22H22N6O.ClH/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16;/h1-9,14,16,24H,10-13H2,(H2,23,25,26);1H
SMILES Code
NC1=C2C(N(C3CCNCC3)N=C2C4=CC=C(OC5=CC=CC=C5)C=C4)=NC=N1.[H]Cl
Appearance
To be determined
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 422.92 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1, Buhimschi AD, Armstrong HA, Toure M, Jaime-Figueroa S, Chen TL, Lehman AM, Woyach JA, Johnson AJ, Byrd JC, Crews CM. Targeting the C481S Ibrutinib-Resistance Mutation in Bruton's Tyrosine Kinase Using PROTAC-Mediated Degradation. Biochemistry. 2018 Jul 3;57(26):3564-3575. doi: 10.1021/acs.biochem.8b00391. Epub 2018 Jun 14. PMID: 29851337. 2, Jaime-Figueroa S, Buhimschi AD, Toure M, Hines J, Crews CM. Design, synthesis and biological evaluation of Proteolysis Targeting Chimeras (PROTACs) as a BTK degraders with improved pharmacokinetic properties. Bioorg Med Chem Lett. 2020 Feb 1;30(3):126877. doi: 10.1016/j.bmcl.2019.126877. Epub 2019 Dec 13. PMID: 31879210; PMCID: PMC7318425.