N-piperidine Ibrutinib hydrochloride

Name: N-piperidine Ibrutinib hydrochloride
Brand: MedChemExpress
SKU: HY-130983
Rating: 4.5 (1 reviews)

Cat. No.: HY-130983 Purity: 98.06%: FAQs
Data Sheet SDS COA Handling Instructions

Molarity Calculator

N-piperidine Ibrutinib hydrochloride (Compound 1) is a reversible Ibrutinib derivative. N-piperidine Ibrutinib hydrochloride is a potent BTK inhibitor with IC₅₀s of 51.0 and 30.7 nM for WT BTK and C481S BTK, respectively. N-piperidine Ibrutinib hydrochloride can be used as a BTK ligand in the synthesis of a series of PROTACs, such as SJF620 (HY-133137). SJF620 is a potent PROTAC BTK degrader with a DC₅₀ of 7.9 nM.

For research use only. We do not sell to patients.

N-piperidine Ibrutinib hydrochloride Chemical Structure

CAS No. : 2231747-18-3

Size	Price	Stock	Quantity
Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO ready for reconstitution	USD 154	In-stock	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	USD 154	In-stock	Estimated Time of Arrival: December 31
Solid
5 mg	USD 140	In-stock	Estimated Time of Arrival: December 31
10 mg	USD 224	In-stock	Estimated Time of Arrival: December 31
25 mg	USD 448	In-stock	Estimated Time of Arrival: December 31
50 mg	USD 716	In-stock	Estimated Time of Arrival: December 31
100 mg	USD 1140	In-stock	Estimated Time of Arrival: December 31
200 mg		Get quote
500 mg		Get quote

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Customer Review

Based on 1 publication(s) in Google Scholar

Other Forms of N-piperidine Ibrutinib hydrochloride:

BTK ligand 1 Get quote

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Biological Activity
Purity & Documentation
References
Customer Review

Description

N-piperidine Ibrutinib hydrochloride (Compound 1) is a reversible Ibrutinib derivative. N-piperidine Ibrutinib hydrochloride is a potent BTK inhibitor with IC₅₀s of 51.0 and 30.7 nM for WT BTK and C481S BTK, respectively^[1]. N-piperidine Ibrutinib hydrochloride can be used as a BTK ligand in the synthesis of a series of PROTACs, such as SJF620 (HY-133137). SJF620 is a potent PROTAC BTK degrader with a DC₅₀ of 7.9 nM^[2].

IC₅₀ & Target

IC50: 51.0 nM (WT BTK), 30.7 nM (C481S BTK)^[1]

In Vitro

N-piperidine Ibrutinib hydrochloride can be used as a BTK ligand in the synthesis of a series of PROTACs. SJF638, SJF678, and SJF608 are potent PROTAC BTK degraders with DC₅₀s of 374, 162, and 8.3 nM, respectively^[2].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Molecular Weight

422.91

Formula

C₂₂H₂₃ClN₆O

CAS No.

2231747-18-3

Appearance

Solid

Color

White to yellow

SMILES

NC1=C2C(N(C3CCNCC3)N=C2C4=CC=C(OC5=CC=CC=C5)C=C4)=NC=N1.[H]Cl

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

-20°C, sealed storage, away from moisture and light

*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light)

Solvent & Solubility

In Vitro:

DMSO : 100 mg/mL (236.46 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

H₂O : 50 mg/mL (118.23 mM; Need ultrasonic)

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	2.3646 mL	11.8228 mL	23.6457 mL
5 mM	0.4729 mL	2.3646 mL	4.7291 mL
10 mM	0.2365 mL	1.1823 mL	2.3646 mL

View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.

Molarity Calculator
Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 2.5 mg/mL (5.91 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: 2.5 mg/mL (5.91 mM); Clear solution; Need ultrasonic

This protocol yields a clear solution of 2.5 mg/mL.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: ≥ 2.5 mg/mL (5.91 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Calculation results:

Working solution concentration: mg/mL

This product has good water solubility, please refer to the measured solubility data in water/PBS/Saline for details.

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only.If necessary, please contact MedChemExpress (MCE).

Purity & Documentation

Purity: 98.06%

Select Batch:

Data Sheet (276 KB) SDS (393 KB)

COA (255 KB) HNMR (138 KB) RP-HPLC (246 KB) LCMS (104 KB)

Handling Instructions (2659 KB)

References

[1]. Buhimschi AD, et al. Targeting the C481S Ibrutinib-Resistance Mutation in Bruton's Tyrosine Kinase Using PROTAC-Mediated Degradation. Biochemistry. 2018 Jul 3;57(26):3564-3575. [Content Brief]

[2]. Jaime-Figueroa S, et al. 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. [Content Brief]

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

H₂O / DMSO	1 mM	2.3646 mL	11.8228 mL	23.6457 mL	59.1142 mL
	5 mM	0.4729 mL	2.3646 mL	4.7291 mL	11.8228 mL
	10 mM	0.2365 mL	1.1823 mL	2.3646 mL	5.9114 mL
	15 mM	0.1576 mL	0.7882 mL	1.5764 mL	3.9409 mL
	20 mM	0.1182 mL	0.5911 mL	1.1823 mL	2.9557 mL
	25 mM	0.0946 mL	0.4729 mL	0.9458 mL	2.3646 mL
	30 mM	0.0788 mL	0.3941 mL	0.7882 mL	1.9705 mL
	40 mM	0.0591 mL	0.2956 mL	0.5911 mL	1.4779 mL
	50 mM	0.0473 mL	0.2365 mL	0.4729 mL	1.1823 mL
	60 mM	0.0394 mL	0.1970 mL	0.3941 mL	0.9852 mL
	80 mM	0.0296 mL	0.1478 mL	0.2956 mL	0.7389 mL
	100 mM	0.0236 mL	0.1182 mL	0.2365 mL	0.5911 mL

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.