IT1t

Art. -Nr.: HY-101458: Data Sheet Handling Instructions
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IT1t is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM.

The free form of the compound is prone to instability, it is advisable to consider the stable salt form (IT1t dihydrochloride) that retains the same biological activity.

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IT1t Chemische Struktur

CAS. Nr. : 864677-55-4

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Other In-stock Forms of IT1t:

IT1t dihydrochloride

Other Forms of IT1t:

IT1t dihydrochloride In-stock

5 Publications Citing Use of MCE IT1t

Spezialitätsempfehlungen

•Related Small Molecules:

•Related Proteins:

Alle CXCR Isoform-spezifische Produkte anzeigen:

Alle Isoformen anzeigen

CXCR CXCR1 CXCR2 CXCR3 CXCR4 CXCR7 CXCR6

Alle HIV Isoform-spezifische Produkte anzeigen:

Alle Isoformen anzeigen

HIV HIV-1 HIV-2

Biologische Aktivität
Protokoll
Reinheit & Dokumentation
Verweise
Kundenbewertung

Beschreibung

IT1t is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM.

IC₅₀ & Target^[1]

CXCL12/CXCR4

2.1 nM (IC₅₀)

HIV-1 (X4)

14.2 nM (IC₅₀, in MT-4 cells)

HIV-1 (X4)

19 nM (IC₅₀, in PBMCs)

Cellular Effect

Cell Line	Type	Value	Description	References
HEK293	IC₅₀	0.223 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
CCRF-CEM	IC₅₀	1.1 1 Compound: 1t	Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization	[PMID: 19053768]
CCRF-CEM	IC₅₀	1.1 1 Compound: 1t	Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization	[PMID: 19053768]
HEK293	IC₅₀	0.326 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after	[PMID: 30655949]
CCRF-CEM	IC₅₀	8 1 Compound: 1t	Displacement of [125I]CXCL12 from CXCR4 in human CEM cells Displacement of [125I]CXCL12 from CXCR4 in human CEM cells	[PMID: 19053768]
CHO-K1	IC₅₀	>20 3 Compound: 1t	Inhibition of human recombinant ERG in CHOK1 cells Inhibition of human recombinant ERG in CHOK1 cells	[PMID: 19053768]
CCRF-CEM	IC₅₀	8 1 Compound: 1t	Displacement of [125I]CXCL12 from CXCR4 in human CEM cells Displacement of [125I]CXCL12 from CXCR4 in human CEM cells	[PMID: 19053768]
HEK293	IC₅₀	0.43 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
CHO-K1	IC₅₀	> 20000 1 Compound: 1t	Inhibition of human recombinant ERG in CHOK1 cells Inhibition of human recombinant ERG in CHOK1 cells	[PMID: 19053768]
HEK293	IC₅₀	0.967 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	0.223 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	18.9 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	0.43 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	18.9 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	6.37 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	0.223 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	0.326 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after	[PMID: 30655949]
HEK293	IC₅₀	0.967 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	7.19 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	0.43 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	0.326 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after	[PMID: 30655949]
HEK293	IC₅₀	0.967 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	6.37 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	13240 1 Compound: 1t	Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells	[PMID: 19053768]
HEK293	IC₅₀	7.19 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]
HEK293	IC₅₀	18.9 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	13240 1 Compound: 1t	Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells	[PMID: 19053768]
HEK293	IC₅₀	6.37 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and mea	[PMID: 30655949]
HEK293	IC₅₀	7.19 3 Compound: 1; IT1t	Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and me	[PMID: 30655949]

In Vitro

The CXCR4 is involved in chemotaxis and serves as a coreceptor for T-tropic HIV-1 viral entry and in cancer metastasis. IT1t is a small, drug-like, isothiourea derivative. IT1t shows very potent and dose-dependent inhibition of the CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM. This calcium flux is also inhibited by IT1t with an IC₅₀ of 23.1^[1]. Strong electron density is observed for IT1t in the binding cavity of both subunits of the CXCR4 homodimer. In dimers of CXCR4 bound to IT1t, the monomers interact only at the extracellular side of helices V and VI, leaving at least a 4 gap between the intracellular regions, which is presumably filled by lipids. The IT1t compound and CVX15 peptide have both been characterized as competitive inhibitors of CXCL12, and many of the receptor-ligand contacts in the co-crystal structures presented are important for CXCL12 binding, including the acidic Asp187, Glu2887.39 and Asp972.63. The binding site of IT1t may point to the major anchor region for this domain^[2].

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

In Vivo

IT1t reduces the formation of TNBC early metastases in the zebrafish xenograft model. Tumor cell invasion at the metastatic site is effectively reduced upon CXCR4 silencing (Fig. 7B), similar to the antagonist IT1t ^[3].

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

Molekulargewicht

406.65

Formel

C₂₁H₃₄N₄S₂

CAS. Nr.

864677-55-4

SMILES

CC1(C)CN2C(CS/C(NC3CCCCC3)=N\C4CCCCC4)=CSC2=N1

Versand

Room temperature in continental US; may vary elsewhere.

Speicherung

Please store the product under the recommended conditions in the Certificate of Analysis.

Reinheit & Dokumentation

Handling Instructions (2659 KB)

Verweise

[1]. Van Hout A, et al. Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors. PLoS One. 2017 Apr 14;12(4):e0176057. [Content Brief]

[2]. Wu B, et al. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. [Content Brief]

[3]. Tulotta C, et al. Inhibition of signaling between human CXCR4 and zebrafish ligands by the small molecule IT1timpairs the formation of triple-negative breast cancer early metastases in a zebrafish xenograft model. Dis Model Mech. 2016 Feb;9(2):141-53. [Content Brief]

Zellassay
^[1]

Jurkat cells are incubated with serial dilutions (0.001, 0.01, 0.1, 1, 10, 100, 1000 μM) of IT1t at room temperature for two hours. Cytotoxicity of IT1t is also evaluated at 37°C over a longer period of time in MT-4 cells and PHA-stimulated PBMCs (ten day incubation) because these cell types are used in anti-HIV activity assays which last up to ten days. Cytotoxicity is evaluated microscopically and viability is assessed using the a kit^[1].

MCE hat die Genauigkeit dieser Methoden nicht unabhängig bestätigt. Sie dienen nur als Referenz.

Verweise

[1]. Van Hout A, et al. Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors. PLoS One. 2017 Apr 14;12(4):e0176057. [Content Brief]

[2]. Wu B, et al. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. [Content Brief]

[3]. Tulotta C, et al. Inhibition of signaling between human CXCR4 and zebrafish ligands by the small molecule IT1timpairs the formation of triple-negative breast cancer early metastases in a zebrafish xenograft model. Dis Model Mech. 2016 Feb;9(2):141-53. [Content Brief]

IT1t Related Classifications

Inflammation/Immunology Endocrinology

Molaritätsrechner
Verdünnungsrechner

Die Formel zur Berechnung von Molaritäten

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

Mass		Concentration		Volume		Molecular Weight *
	=		×		×

The dilution calculator equation

Konzentration _{(Stammlösung)} × Volumen _{(Stammlösung)} = Konzentration _{(Ziellösung)} × Volumen _{(Ziellösung)}

Diese Gleichung wird häufig abgekürzt als: C₁V₁ = C₂V₂

Concentration _(start)	×	Volume _(start)	=	Concentration _(final)	×	Volume _(final)
	×		=		×
C1		V1		C2		V2

Help & FAQs

Do most proteins show cross-species activity?
Species cross-reactivity must be investigated individually for each product. Many human cytokines will produce a nice response in mouse cell lines, and many mouse proteins will show activity on human cells. Other proteins may have a lower specific activity when used in the opposite species.

Keywords:

IT1t864677-55-4CXCRHIVCXC chemokine receptorsC-X-C motif chemokine receptorsHuman immunodeficiency virusInhibitorinhibitorinhibit

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IT1t

Other Forms of IT1t:

IT1t Related Antibodies

5 Publications Citing Use of MCE IT1t

Spezialitätsempfehlungen

•Related Small Molecules:

•Related Proteins:

Alle CXCR Isoform-spezifische Produkte anzeigen:

Alle HIV Isoform-spezifische Produkte anzeigen:

Biologische Aktivität

Protokoll

Reinheit & Dokumentation

Verweise

Kundenbewertung

IT1t Related Antibodies

IT1t Related Classifications

Molaritätsrechner

Verdünnungsrechner

Die Formel zur Berechnung von Molaritäten

The dilution calculator equation

Keywords:

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Kundenbewertung

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