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Application Protocols
No item-specific validated protocols are provided in the Product Data. The following outlines general LC–MS internal-standard workflows for small molecules (guidance only):
Stock preparation:
Dissolve an accurately weighed portion in LC–MS grade methanol or acetonitrile to prepare a 0.1–1.0 mg/mL stock. If solubility is limited, use DMSO for the primary stock, then dilute ≥100× with MeOH/H2O or ACN/H2O before injection.
Store aliquots at −20°C in amber vials; record exact concentration and solvent.
Calibration and QC:
Spike a fixed concentration of the deuterated standard into all calibrators, QCs, and samples prior to extraction to correct for recovery and matrix effects.
Construct matrix-matched calibration curves; verify linearity, precision, and accuracy per regulatory guidance relevant to your lab.
Sample prep examples:
Protein precipitation with ACN containing the internal standard; centrifuge and inject supernatant after dilution.
SPE using mixed-mode cation exchange; wash and elute into low-water, acidified organic prior to LC–MS.
System suitability:
Monitor retention time stability, peak symmetry, and ion ratio constancy between quantifier/qualifier MRM transitions for both analyte and IS.
For this specific catalog item, consult the CoA for any lot-specific recommendations.
Biological Roles
This catalog item is intended as a deuterated analytical standard. The following is general biochemical context and not specific to this item’s biological activity.
General/literature context:
4-hydroxy derivatives of clonidine can arise as oxidative metabolites in xenobiotic metabolism studies. Phenolic metabolites often show altered polarity and conjugation propensity (e.g., glucuronidation/sulfation) relative to the parent drug.
Deuterated analogs have no special biological role beyond serving as tracers or internal standards for analytical workflows.
Research applications:
Use in ADME and metabolite identification studies to track formation/clearance of the hydroxy metabolite via stable-isotope dilution.
Supports bioanalytical method development in plasma, urine, or tissue homogenates by enabling matrix-matched calibration.
No claims are made regarding therapeutic, diagnostic, or physiological effects. For research use only (per Product Data).
Buffer Applications
This compound is not a buffering agent. It does not serve as a pH buffer component in typical laboratory protocols.
Practical note (analytical context):
When used in LC–MS, volatile buffers/acids such as 0.1% formic acid or ammonium formate/acetate (2–20 mM) in water–acetonitrile/methanol are commonly employed for the analyte and its internal standard (general guidance). Optimize pH to balance retention and ionization efficiency for basic phenolic analytes.
For preparation details specific to this item (pH stability, solubility), consult the CoA/Spec Sheet.
Green Alternatives
Because this material is an analytical internal standard, the greening opportunities center on solvent and workflow choices rather than substituting the compound itself.
Solvent choices (general guidance):
Prefer ethanol or water/ethanol mixtures over acetonitrile or methanol when compatible with your LC method; verify retention and MS response.
For sample prep, consider aqueous protein precipitation or microextraction techniques to reduce organic solvent volumes.
Process minimization:
Use microflow or capillary LC–MS to reduce solvent consumption and waste.
Employ 96-well SPE/LLE formats with reduced elution volumes.
Waste handling:
Segregate halogenated vs non-halogenated organic waste; use solvent recycling where permitted.
Tradeoffs (balanced view):
Greener solvents (e.g., ethanol) can increase backpressure and broaden peaks compared to ACN; method re-optimization may be needed.
Lower organic content mobile phases may reduce ESI efficiency for some analytes; evaluate sensitivity impacts.
No greener “substitute compound” is typically applicable because isotope-labeled co-analogs are required for rigorous quantitative mass spectrometry.
Pharmaceutical Uses
No therapeutic or clinical claims are made for this product. It is supplied for research use only.
Typical roles in pharmaceutical R&D/QC (general):
Stable-isotope internal standard for bioanalytical assays supporting PK, tox, and metabolism studies of clonidine-related entities.
Reference standard for identity/impurity profiling and system suitability during LC–MS method validation.
Spike/recovery controls in stability-indicating assays and forced-degradation studies of formulations (analytical context).
Pharmacopeial status: Not specified for this item; consult relevant monographs if any exist for the unlabeled analog. Deuterated analogs are commonly handled under in-house specifications.
All uses must remain within non-clinical, research-only frameworks.
Physical Properties
Item-specific specifications are not provided in the Product Data. Do not use the following as specifications; consult the CoA/Spec Sheet for authoritative values.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: Not applicable/rarely reported for such standards; typically decomposes before boiling (general note).
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not applicable for solids; if supplied as solution, refer to CoA.
Solubility (general/literature guidance, not item-specific):
Phenolic, basic heteroaromatic compounds related to clonidine are usually soluble in polar organic solvents (e.g., methanol, acetonitrile, DMSO) and show pH-dependent aqueous solubility (increased in mildly acidic water due to protonation of basic sites).
Deuteration does not meaningfully change macroscopic solubility relative to the non-deuterated analog.
pKa/logP (literature context for clonidine-like scaffolds):
Basic center(s) with pKa in the 7–9 range and aromatic logP in the 1–3 range are typical for related scaffolds; exact values for this deuterated hydroxy analog are not provided here.
Always rely on the Certificate of Analysis for numeric property values for this specific lot.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Typical expectations for deuterated analytical standards (general guidance):
High chemical purity and defined isotopic enrichment facilitate accurate mass spectrometric quantitation. The CoA typically lists chemical purity (%), isotopic enrichment pattern and %D at labeled positions, and residual solvent content.
Low levels of unlabeled analog are important to minimize interferences in quantitative assays.
What the grade implies (context):
“Analytical standard” or “Reference standard” grades (if applicable on your CoA) prioritize identity confirmation (1H/13C NMR as appropriate for deuterated materials, HRMS), isotopic distribution characterization, and stability under recommended storage.
Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If present (e.g., inhibitors or antioxidants), they will be listed on the CoA and may affect UV detection.
Lot-specific documentation:
Always consult the CoA for exact purity, isotopic enrichment, residual solvents, and recommended chromatographic conditions validated by QC.
Suitability: For research use only (per Product Data). Not intended for diagnostic or clinical use.
Reaction and Applications
Primary utility is analytical rather than synthetic.
Analytical applications (general for deuterated small-molecule standards):
Internal standard for LC–MS/MS quantitation of 4-hydroxyclonidine (and related metabolites) in biological matrices, stability studies, or in vitro metabolism experiments.
Recovery and matrix-effect correction in sample preparation workflows (protein precipitation, SPE, LLE).
Method validation: system suitability, calibration curve construction, and incurred sample reanalysis.
Why deuteration matters (general):
Provides a defined mass shift relative to the unlabeled analyte, co-eluting under typical RP-LC conditions and correcting for ionization variability.
Practical notes:
Prepare calibration standards and QCs with matched matrix when possible to capture extraction/ionization effects.
Assess potential H/D exchange if phenolic or exchangeable positions are deuterated; use anhydrous organic solvents for stock solutions and avoid high-pH aqueous media.
Monitor isotope purity drift after multiple freeze–thaw cycles; prepare aliquots to minimize.
Not typically used as a reagent in synthetic transformations; see “Synthetic Utility” for a brief discussion of why this scaffold is rarely employed as a building block.
Reaction Conditions
As an analytical internal standard, “reaction conditions” are generally not applicable. The following notes address typical analytical conditions (literature guidance) rather than chemical synthesis.
LC–MS/MS conditions (general):
Columns: C18 or phenyl-hexyl, 2.1 mm i.d., sub-2–3 µm particles.
Mobile phases: A = water with 0.1% formic acid or 5–10 mM ammonium formate (pH ~3–4); B = acetonitrile or methanol.
Gradient: 5–60% B over 3–8 min for small phenolic/basic analytes; adjust for retention and peak shape.
Ionization: ESI positive often preferred for basic heteroaromatics; monitor for potential phenolate signals in negative mode depending on method goals.
Sample preparation (general):
Protein precipitation: 3–4 volumes of cold ACN or MeOH containing internal standard; centrifuge and inject supernatant after dilution.
SPE: Mixed-mode cation exchange (MCX) or reversed-phase cartridges for cleanup; elute with acidified organic.
Stability notes:
Prepare aliquoted stocks at −20°C; avoid repeated freeze–thaw. Assess any H/D exchange by periodic mass check if exposure to aqueous buffers occurs.
Item-specific validated conditions, transitions, and collision energies are not provided; consult your method development data and the CoA/SDS.
Safety and Handling
GHS classification: Not specified for this item; refer to SDS.
Signal word, H-statements, and pictograms: Not specified for this item; refer to SDS.
General hazards (class-based, literature context): phenolic, basic heteroaromatic compounds can cause irritation to skin, eyes, and respiratory tract. Handle as a potentially harmful substance.
PPE recommendations (good laboratory practice):
Use lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Work in a fume hood to avoid dust/vapor exposure.
Handling notes:
Avoid inhalation of powders and contact with skin/eyes. Prevent contamination of stock solutions; use clean glassware and filtered solvents.
If preparing solutions for LC–MS, use LC–MS grade solvents and low-adsorption vials to minimize loss.
Incompatibilities (general):
Strong oxidizers; strong bases/acids may degrade the phenolic/heteroaromatic core under forcing conditions. Avoid prolonged exposure to light and moisture.
First aid (overview; defer to SDS for authoritative guidance):
Skin/eyes: Rinse with water for ≥15 min. Remove contaminated clothing. Seek medical attention if irritation persists.
Inhalation: Move to fresh air. Seek medical attention if symptoms occur.
Ingestion: Rinse mouth. Do not induce vomiting; seek medical attention.
Peroxide formation: Not a concern (not an ether). No special peroxide testing required.
Waste: Collect as organic hazardous waste according to institutional and local regulations.
Solvent Selection
This compound is typically used as a deuterated internal standard; solvent choice should prioritize stability, solubility, and analytical compatibility.
Item-specific solubility: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for clonidine-like, phenolic, basic heteroaromatics:
Preferred diluents: LC–MS grade methanol (MeOH) or acetonitrile (ACN) for primary stocks (e.g., 0.1–1 mg/mL), with water or buffered aqueous (0.1% formic acid) for working solutions.
DMSO can be used for high-concentration stocks when solubility in MeOH/ACN is insufficient; subsequently dilute into MeOH/H2O or ACN/H2O for injection.
Aqueous solubility is often enhanced under mildly acidic conditions due to protonation of basic sites; avoid strong base if phenolic integrity is a concern.
Polarity class (general): Moderately polar aromatic base; amenable to reversed-phase LC.
Comparison (general considerations):
Methanol: good solubility, strong elution strength in RP-LC at low % organic; compatible with ESI.
Acetonitrile: lower viscosity, sharper LC peaks, broad ESI compatibility.
Ethanol (greener): acceptable alternative when MeOH/ACN use is restricted; verify LC performance.
Practical tips:
Use amber vials if light sensitivity is suspected; purge with inert gas for long-term stocks.
Filter mobile phases (0.2 µm) and use low-adsorption plastics/glass to minimize analyte loss.
Storage and Reconstitution
Storage conditions (Product Data): Store at −20°C. Shipments are sent in an ice chest with ice pads to maintain cold chain.
Container handling:
Keep container tightly closed. Use desiccation and protect from light if the analyte is light/moisture sensitive (common precaution for aromatic/phenolic standards).
Stability notes (general):
Minimize freeze–thaw by preparing single-use aliquots. Allow vials to equilibrate to room temperature in a desiccator before opening to prevent condensation.
Reconstitution/preparation (general guidance; item-specific solubility not specified):
Suitable solvents for initial dissolution typically include LC–MS grade methanol or acetonitrile; DMSO may be used for concentrated stocks.
Target stock concentrations commonly range from 0.1 to 1.0 mg/mL for ease of volumetric dosing; filter through 0.2 µm PTFE if particulates are present.
For aqueous working solutions, dilute into water containing 0.1% formic acid to enhance stability/solubility of basic phenolic analytes; avoid high-pH buffers if H/D exchange is a concern.
Specifications not provided in Product Data:
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/preservatives: Not specified for this item; refer to CoA/Spec Sheet.
Always consult the CoA and SDS for lot-specific instructions on storage, reconstitution solvents, and stability.
Structure and Identity
Brief overview: 4-Hydroxy Clonidine-d is a deuterium-labeled analog of a hydroxy metabolite of clonidine, typically supplied as an analytical/internal standard for LC–MS workflows.
Item identifiers (Product Data):
SKU: H1450298
Product Name: 4-Hydroxy Clonidine-d
CAS: 1189988-05-3
PubChem CID: 46781748
InChIKey: 247848 (as provided)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general/literature context, not item-specific):
Derived from clonidine, an imidazoline-containing aryl dichloride; the “4-hydroxy” designation indicates a phenolic OH on the aromatic ring (para to the anilide linkage in common representations).
The “-d” suffix denotes incorporation of one or more deuterium atoms at defined positions (exact labeling pattern not provided here). Deuteration aids mass spectrometric discrimination without materially altering bulk physicochemical behavior.
2D structure description (general):
An aromatic ring bearing halogens and a para-phenolic OH, connected via an anilide/amide-like linkage or an anilino bridge to an imidazoline/guanidine-like heterocycle (based on clonidine scaffold). The deuterium label(s) replace hydrogen at specific ring or side-chain positions. Exact structure for this catalog item is not provided; consult the CoA/SDS for definitive representation.
Synthetic Utility
This material is not typically employed as a synthetic reagent or building block; it is primarily an analytical internal standard.
General considerations if used synthetically (literature context):
Deuterated compounds can be used as mechanistic probes (kinetic isotope effect, tracer studies) in selective oxidation/reduction or C–H activation research.
The phenolic function (in 4-hydroxy derivatives) can, in principle, be protected (e.g., as silyl or benzyl ethers) and later deprotected, but such manipulations risk H/D exchange if labeled at labile positions.
Cautions:
Avoid conditions promoting H/D exchange (strong base, protic solvents at elevated temperature, or acid-catalyzed exchange at activated positions) if isotopic integrity is required.
Document isotopic enrichment pre- and post-synthesis by HRMS/NMR if any transformations are attempted.
For most laboratories, procurement is for use as a reference/internal standard rather than as a synthetic precursor.
Target Specificity
Not applicable. This product is a small-molecule deuterated standard and does not possess antigen/epitope-specific binding characteristics.
Tested reactivity, clone, isotype: Not applicable.
Species cross-reactivity: Not applicable.
Use as an internal standard in analytical assays rather than for immunoassays requiring target specificity.
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