(-)-Sotalol

Cat No.:V11939 Purity: ≥98%

COA Product Data Instructions for use SDS

(-)-Sotalol ((R)-Sotalol) is the R-isomer of Sotalol.

(-)-Sotalol Chemical Structure CAS No.: 30236-31-8
Product category: New1

This product is for research use only, not for human use. We do not sell to patients.

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Nature 2024 Dec 18.

Nature 2021, 597(7874):119-125.

Cell 2020,183:1202-1218.e25.

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Cell Stem Cell 2024, 31:106-126.e13.

Nature 597, 119–125 (2021)

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J Am Chem Soc 2022,144:21831-21836.

Cell 2020,183:1202-1218.e25.

Science Adv 2022:8,eabm9427.

Nature 2021,597(7874):119-125.

Cell 2020,183:1202-1218.e25.

PNAS Nexus 2022,1(3):pgac063.

ACS Nano 2023,17(10):9110-9125.

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Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators
Biological Data

Product Description

(-)-Sotalol ((R)-Sotalol) is the R-isomer of Sotalol. (-)-Sotalol is an hERG inhibitor (antagonist) with Kd of 0.60 μM. (-)-Sotalol may be utilized in the research/study of cardiac arrhythmias.

Biological Activity I Assay Protocols (From Reference)

ln Vitro	In HEK-293 cells, (-)-solozol (30-1000 μM) suppresses hERG currents with an IC50 of 288 μM[1].
References	[1]. Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline. J Mol Cell Cardiol. 2021 Sep;158:163-177.
Additional Infomation	See also: Dexsotalol (annotation moved to).

These protocols are for reference only. InvivoChem does not independently validate these methods.

Physicochemical Properties

Molecular Formula	C12H20N2O3S
Molecular Weight	272.3638
Exact Mass	272.119
CAS #	30236-31-8
PubChem CID	6101895
Appearance	White to off-white solid powder
Density	1.2±0.1 g/cm3
Boiling Point	443.3±55.0 °C at 760 mmHg
Flash Point	221.9±31.5 °C
Vapour Pressure	0.0±1.1 mmHg at 25°C
Index of Refraction	1.571
LogP	0.32
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	18
Complexity	330
Defined Atom Stereocenter Count	1
SMILES	CC(C)NC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O
InChi Key	ZBMZVLHSJCTVON-LBPRGKRZSA-N
InChi Code	InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/t12-/m0/s1
Chemical Name	N-[4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide
HS Tariff Code	2934.99.9001
Storage	Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Solubility Data

Solubility (In Vitro)	DMSO : ~100 mg/mL (~367.16 mM)
Solubility (In Vivo)	Solubility in Formulation 1: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More Solubility in Formulation 3: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.)

Solubility (In Vitro)

DMSO : ~100 mg/mL (~367.16 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL.
Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.

Solubility in Formulation 2: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.

View More

Solubility in Formulation 3: ≥ 2.5 mg/mL (9.18 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.

(Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.6716 mL	18.3581 mL	36.7161 mL
	5 mM	0.7343 mL	3.6716 mL	7.3432 mL
	10 mM	0.3672 mL	1.8358 mL	3.6716 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

Calculator

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Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

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See Example

An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?

Enter 350.26 in the Molecular Weight (MW) box
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The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

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Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:

Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
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The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

Molecular formula

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Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4 c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:

To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.

Definitions of molecular mass, molecular weight, molar mass and molar weight:

Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.

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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
Click the “Calculate” button
The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

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Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)

% DMSO

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Calculation results

Working concentration： mg/mL；

Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH₂O，mix and clarify.

Note： (1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.

Biological Data

Distribution of cationic(+) or neutral(0) d- or l-sotalol around the hERG channel from multi-μs long unbiased MD simulations. (A) Chemical structures of neutral(0) and cationic(+) forms of d- and l-sotalol (B) Snapshots of the molecular systems consisting of the hERG channel embedded in the POPC bilayer, solvated with aqueous 150 mM KCl and initial 50 mM sotalol solution, at the end of 8.1 μs MD simulations. For sotalol molecules within 3.5 Å of hERG protein residues non‑hydrogen atoms are shown in the colored space filling representation, non-interacting sotalol molecules are shown as gray sticks. The hERG channel is shown as green ribbons, POPC lipid tails as thin gray sticks, water as aquamarine surface, K+ and Cl− ions are not shown for clarity. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.).[1].Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline. J Mol Cell Cardiol. 2021 Sep;158:163-177.

Binding sites of neutral(0) or cationic(+) d- or l-sotalol around the hERG channel from 8.1 μs long unbiased MD simulations. (A) d-sotalol(0); (B) l-sotalol(0); (C) d-sotalol(+); (D) l-sotalol(+). Left panels: Time-series rendering for binding of one or two sotalol molecules (labeled M1 and M2) within the hERG pore. Sotalol molecules in the frames are shown by colored sticks from the beginning (red) to the end (blue) of each representative binding event. The hERG channel is shown in the initial (transparent green ribbons) and the final (solid green ribbons) conformations. Canonical drug interacting residues Phe656 and Tyr652 as well as selectivity filter (SF) residues are shown as solid or transparent atom-colored ribbons (C – gray, O – red, N – blue). Right panels: Representative binding poses adopted by sotalol molecules (thick atom-colored sticks with C – cyan, S – yellow, others as above) in the hERG channel pore. Interacting hERG residues (within 3.5 Å of any non-H atoms of the drug) are shown as thick atom-colored sticks (C – gray, others are as above). Non-interacting hERG residues Phe656, Tyr652 as well as its SF residues are shown as thin pink, blue and yellow sticks. Hydrogen atoms are not shown for clarity. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.).[1].Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline. J Mol Cell Cardiol. 2021 Sep;158:163-177.

Representative binding poses of neutral(0) and cationic(+) d- and l-sotalol to open hERG channel obtained from US-MD simulations. (A) hERG channel – bound sotalol structures from four US-MD runs corresponding to free energy minima for each simulation are superimposed and represented by different shades. Two opposite chains of the open-state hERG channel structures are shown as green ribbons. Bound sotalol molecules are shown as thick colored sticks: d-sotalol(0) – blue, d-sotalol(+) – purple, l-sotalol(0) – orange, and l-sotalol(+) – red. hERG SF residues are shown as yellow thin sticks, and canonical binding residues F656 and Y652 as thin pink and ice-blue sticks. (B) Close-up views of sotalol hERG binding poses corresponding to a dotted black box location in panel A. Sotalol molecules are shown as thick atom-colored sticks (C – cyan, N – blue, O – red, S – yellow). hERG channel is shown by transparent green ribbons with residues within 3.5 Å of sotalol non‑hydrogen atoms shown by thin atom-colored sticks (C – gray, N – blue, O – red). Non-interacting SF, F656 and Y652 residues are shown by thin colored sticks as in panel A. Hydrogen atoms are not shown for clarity. Box border coloration in panel B corresponds to coloration of each isoform of d- and l-sotalol in panel A. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.).[1].Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline. J Mol Cell Cardiol. 2021 Sep;158:163-177.