N-Desmethyl Zolmitriptan-d , CAS No.1217623-11-4

CAS: 1217623-11-4 Cat. No.: N1450327 Formula: C₁₅H₁₆D₃N₃O₂ Peso molecolare: 276.35

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

N-Desmethyl Zolmitriptan-d 3 is the deuterium labeled N-Desmethyl Zolmitriptan.

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Peso molecolare

276.35

Application Protocols

No manufacturer-specific protocols are provided. The following outlines a common LC–MS/MS workflow for using deuterated internal standards (general guidance; optimize for your method):

• Stock preparation:
  • Prepare at 0.1–1.0 mg/mL in LC–MS-grade acetonitrile, methanol, or DMSO. Store aliquots at −20 °C (see Storage tab). Exact solvent choice may depend on solubility and labeling stability; confirm on CoA.
• Working solutions:
  • Dilute stocks into 50:50 ACN:water (0.1% formic acid) to prepare an internal standard working solution at 10–100 ng/mL for spiking (adjust to method range).
• Sample spiking:
  • Add a fixed volume of IS solution to each calibrator, QC, and unknown before any extraction step to correct for recovery and matrix effects.
• Sample preparation:
  • Protein precipitation with ACN or MeOH (3–4× volume) or SPE using mixed-mode cation exchange are common approaches for basic analytes.
• LC–MS/MS acquisition:
  • Use MRM transitions offset by the deuterium mass shift. Verify minimal cross-talk and co-elution with the analyte.
• QA/QC:
  • Assess stability (bench-top, autosampler, freeze–thaw) and back-exchange risk. Monitor IS response consistency across batches.

Note: Item-specific concentrations, recovery, and transitions are not provided; develop and validate per your laboratory’s SOPs.

Biological Roles

Item-specific biological data are not provided. The following context is general and literature-based.

• Parent compound context (literature): Zolmitriptan is a tryptamine-derived small molecule. Its N-desmethyl metabolite arises via oxidative N-demethylation. This catalog item is a deuterated analog of that metabolite intended for research/analytical use.
• Biological role of the metabolite (general): N-desmethyl species are commonly monitored in ADME studies to understand metabolic pathways, enzyme phenotyping (e.g., CYP-mediated demethylation), and exposure relationships in preclinical research. No activity or potency claims are made here.
• Use in biology laboratories:
  • Internal standard for LC–MS quantification of the unlabeled N-desmethyl metabolite in biological matrices.
  • Tool for matrix-effect evaluation and process control in sample preparation workflows.

Important restrictions:

• This product is for research use only, not for human or veterinary use. No clinical, diagnostic, or therapeutic claims are made or implied for this item.

Refer to the item-specific CoA/Spec Sheet for any available additional biochemical information (if provided), including salt form and recommended solvent for stock preparation.

Buffer Applications

This product is a small-molecule, deuterated internal standard and is not itself a buffering agent. Therefore, conventional buffer formulation guidance (pH range, capacity) is not applicable.

Practical notes (analytical context):

• For LC–MS methods, volatile acidic modifiers (e.g., 0.1% formic acid or 5–10 mM ammonium formate/acetate) in water and acetonitrile/methanol are commonly used to promote positive-ion ESI response for basic analytes.
• Avoid non-volatile buffers (phosphates, sulfates) when using MS detection, as they suppress ionization and contaminate the source.

Item-specific buffer compatibility, pH stability, and solubility are not provided; consult the CoA/Spec Sheet and validate in your method.

Green Alternatives

This product functions primarily as a deuterated internal standard for LC–MS quantitation; “green alternative” considerations pertain to sample preparation and chromatographic solvents rather than replacement of the analyte itself.

Greener solvent choices for analytical workflows (general guidance):

• Prefer acetonitrile or ethanol over halogenated solvents (e.g., dichloromethane) during extraction when method performance allows.
• Use aqueous mobile phases with minimal organic content by optimizing gradient strength and column efficiency.
• Replace methanol with ethanol/isopropanol in certain extractions when recovery and ionization remain acceptable.

Small comparison (general):

• Methanol vs ethanol:
  • Methanol: excellent LC–MS compatibility; higher toxicity.
  • Ethanol: lower toxicity/greener; slightly higher viscosity and different elution strength; verify method suitability.
• Acetonitrile vs methanol:
  • ACN: lower viscosity, often superior peak shape; supply sustainability considerations apply.
  • MeOH: broadly available; slightly higher H/D exchange risk for exchangeable labels.

Operational “green” practices:

• Scale down sample volumes and employ 96/384-well PP plates for micro-extractions.
• Use SPE with water-wettable sorbents to reduce organic solvent volumes.
• Consolidate calibrators/QC levels and reuse vials where appropriate to minimize waste.

Because the analyte identity is fixed for calibration accuracy, there is no direct substitute for the labeled standard; greening focuses on solvent selection and minimizing consumption.

Pharmaceutical Uses

No pharmacopeial status or excipient role is provided for this item. As a deuterated small-molecule standard, its relevance in pharmaceutical settings is primarily analytical.

• Typical roles (non-clinical, research/QC):
  • Reference material/internal standard for bioanalytical quantitation in non-clinical and early research studies.
  • Support for method development/validation (selectivity, accuracy, precision, carryover) per regulatory guidance (e.g., general bioanalytical method validation principles). This does not imply any regulatory qualification of this specific lot; consult CoA.
  • Potential use in in vitro metabolism studies (e.g., microsomes, hepatocytes) as a labeled tracer to track recovery or to normalize method response.

Not specified for this item; refer to CoA/Spec Sheet for:

• Certified purity and isotopic enrichment.
• Any reference material status or traceability statements.

This product is for research use only and is not an active pharmaceutical ingredient, excipient, or clinical diagnostic.

Physical Properties

Item-specific physico-chemical specifications have not been provided in the product data.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Purity/grade: 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 this class; refer to CoA/Spec Sheet if needed.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable for solids; Not specified for this item; refer to CoA/Spec Sheet.
• Solubility (general guidance, literature/experience for small-molecule amines):
  • Often soluble in polar organic solvents (methanol, acetonitrile, DMSO) and aqueous media when acidified (salt forms).
  • Actual solubility and salt/base form for this SKU are not specified; verify on CoA.
• LogP/pKa: Not specified for this item; refer to CoA/Spec Sheet.

Practical note (general): For LC–MS internal standards, preparing stock solutions at 0.1–1.0 mg/mL in anhydrous methanol, acetonitrile, or DMSO is common practice. Confirm solvent compatibility and concentration limits with the item’s CoA and your analytical method.

Quality and Grades

• Grade/purity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for isotope-labeled standards (general, for context):

• Isotopic labeling: The “-d” suffix indicates deuterium incorporation. For quantitative LC–MS, isotopic enrichment and labeling position(s) influence co-elution and ion ratio fidelity with the unlabeled analyte. The CoA should report:
  • Number of deuterium atoms and labeling sites.
  • Isotopic enrichment (atom % D) and distribution.
  • Chemical purity (e.g., HPLC area %) and isomeric purity (if relevant).
  • Residual unlabeled/isotopologue content that may interfere with low-level quantitation.
• Analytical characterization typically expected (check item CoA):
  • High-resolution mass spectrum (HRMS) consistent with labeled molecular ion.
  • 1H/13C NMR with attenuated or shifted signals due to deuteration; 2H NMR when applicable.
  • HPLC/UPLC chromatogram, with retention relative to the unlabeled analog.
  • Water and residual solvents by KF/GC if applicable. If limits are needed: Not specified for this item; refer to CoA/Spec Sheet.
• Suitability notes:
  • For use as an internal standard, co-elution with N-desmethyl zolmitriptan is ideal; labeling at metabolically stable positions minimizes H/D exchange. Verify stability and lack of back-exchange under your sample prep conditions.

Conclusion: Consult the item’s CoA/Spec Sheet for definitive purity grade, isotopic enrichment, and release criteria for this specific SKU (N1450327).

Reaction and Applications

This SKU is best considered an analytical reference/internal standard rather than a synthetic reagent. No manufacturer application notes were provided; the following expands on typical uses for deuterated, N-desmethyl zolmitriptan analogs in research settings.

• Primary application (analytical chemistry):
  • Stable-isotope dilution mass spectrometry (SID-MS) for quantitative measurement of N-desmethyl zolmitriptan in biological matrices (plasma, urine, tissue homogenate) and in pharmaceutical R&D samples.
  • Spike-and-recover experiments to assess extraction efficiency, matrix effects, and method accuracy/precision.
  • Calibration strategies: external calibration with matched internal standard; bracketing or single-point IS normalization in high-throughput screens.
• Sample preparation (general):
  • Protein precipitation: add IS in MeOH or ACN prior to precipitation to control losses.
  • SPE or LLE: dose IS before extraction to correct for recovery and ion suppression.
• Chromatography/MS considerations:
  • Use reversed-phase UPLC (C18/C8) with acidic mobile phase (e.g., 0.1% formic acid) to promote positive ESI response of the basic amine.
  • Select MRM transitions offset by the deuterium mass shift; confirm absence of isotopic cross-talk and the degree of co-elution with the unlabeled analyte.
• Stability (general):
  • Deuterated labels at non-exchangeable positions are preferred to avoid H/D back-exchange. Verify on CoA and validate stability in your method (autosampler, benchtop, freeze–thaw).

Note: If employing this compound in synthesis or chemical reactions, item-specific reactivity data are not provided; this product is primarily intended for analytical research use.

Reaction Conditions

Not typically applicable. This product is not supplied or positioned as a reagent for performing chemical reactions; it is intended for use as a stable-isotope-labeled internal standard.

Analytical method conditions (general guidance, literature-based):

• LC–MS/MS (positive ESI) conditions commonly used for basic indole/amine analytes:
  • Mobile phase A: water with 0.1% formic acid or 5–10 mM ammonium formate (pH ~3–4).
  • Mobile phase B: acetonitrile with 0.1% formic acid (optional).
  • Column: C18 or phenyl-hexyl, sub-2 µm for UPLC.
  • Autosampler: 5–10 °C to enhance stability of working solutions.
• Sample preparation temperatures: keep low to moderate (ambient to 4–10 °C) to limit degradation and potential H/D back-exchange when labeling is at exchangeable sites.

If you intend to use this compound in chemical synthesis, no reaction condition data specific to this item are provided; consult primary literature for the unlabeled analog and verify that deuteration does not alter the outcome.

Safety and Handling

Safety information specific to this item has not been provided in the product data; consult the product SDS for authoritative guidance.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.
• Likely hazards (general for small organic amines/indole derivatives): May cause skin/eye irritation and respiratory irritation; avoid inhalation of dust or aerosols.
• Personal protective equipment (PPE):
  • Lab coat, appropriate chemical-resistant gloves (e.g., nitrile), safety glasses or splash goggles.
  • Use in a fume hood to minimize inhalation exposure, particularly during weighing and dissolution.
• Handling practices:
  • Minimize exposure to heat and light. Avoid contact with oxidizing agents and strong acids/bases unless compatible with your procedure.
  • Prevent contamination of solutions for LC–MS by using LC–MS-grade solvents and clean glassware.
• First aid (general):
  • Skin/eye contact: Rinse with plenty of water for several minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: Move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: Rinse mouth; seek medical attention.
• Spill/leak response: Avoid dust generation; collect with inert absorbent; dispose according to local regulations.
• Fire safety: Treat as a combustible organic solid; use CO2, dry chemical, or foam. Fire may produce irritating/noxious fumes—firefighters should wear SCBA.

Always defer to the SDS for this catalog number for definitive hazard classification and emergency measures.

Solvent Selection

Item-specific solubility is not provided. The following guidance reflects common practice for deuterated small-molecule internal standards used in LC–MS workflows.

• Polarity class: Moderately polar, basic organic molecule (general for tryptamine-like metabolites). Ionizable amine improves solubility in protic and polar aprotic media.
• Typical stock solvents (analytics-grade):
  • Methanol (LC–MS grade): Excellent solubility for many indole/amine compounds; compatible with most reversed-phase methods.
  • Acetonitrile (LC–MS grade): Low viscosity, strong eluent; often preferred for long-term stock stability.
  • DMSO (anhydrous): Highest solvating power; use for concentrated master stocks; dilute into MeOH/ACN:water before injection to limit peak distortion.
• Aqueous media: Solubility increases in acidic water (e.g., 0.1% formic acid) due to protonation of amine sites. Prepare working solutions in organic:water (50:50 to 90:10) as method allows.
• Avoid:
  • High-pH aqueous buffers that may promote base-catalyzed degradation for some indole derivatives.
  • Nonpolar solvents (hexanes, toluene) where solubility is often limited.
• Compatibility notes:
  • To minimize hydrogen–deuterium back-exchange, avoid strongly protic/high-temperature conditions and extended residence in water or alcohols, especially if labeling is at exchangeable positions. Check CoA for labeling site.
• Small comparison (general):
  • Methanol: best balance of solubility and MS compatibility; slightly more prone to H/D exchange than ACN.
  • Acetonitrile: lower H/D exchange risk; sometimes slightly lower solubility; excellent for storage and autosampler stability.
  • DMSO: maximal solubility; limit final injection fraction (<1–2%) to protect chromatographic performance.

Storage and Reconstitution

• Storage conditions (from Product Data): Store at −20 °C.
• Shipping (from Product Data): Shipped in ice chest with ice pads (cold chain maintained).

Reconstitution and handling (general guidance for deuterated small-molecule standards):

• Upon receipt: Allow container to equilibrate to room temperature in a desiccator before opening to prevent condensation ingress.
• Solvent selection for stock solutions:
  • Preferred: LC–MS-grade acetonitrile or methanol. DMSO for highly concentrated master stocks.
  • Avoid prolonged exposure to aqueous media or elevated temperatures if deuterium is at potentially exchangeable positions. Check labeling information on the CoA.
• Concentration: Prepare stocks at 0.1–1.0 mg/mL; filter through 0.2 µm PTFE if particulate is observed (avoid sorptive filters for low ng/mL work).
• Aliquoting: Dispense into single-use amber vials to minimize freeze–thaw and light exposure; inert-gas blanket (N2/Ar) can improve stability.
• Stability (item-specific data not provided):
  • Frozen stocks at −20 °C are typically stable for months; verify by periodic check standards.
  • Working solutions in autosampler (4–10 °C) are often stable for several days; confirm by system suitability tests.

Specifications not provided for this item (consult CoA/Spec Sheet): appearance, exact solvent recommendation, pH stability range, shelf life, and isotopic enrichment. Always follow your lab’s SOPs and the product CoA for final instructions.

Structure and Identity

Brief overview: This item name indicates a deuterium-labeled variant of the N-desmethyl metabolite of zolmitriptan (stable-isotope-labeled small molecule). Exact isotopic labeling pattern and structure are not specified in the product data.

• Product name: N-Desmethyl Zolmitriptan-d (stable-isotope-labeled standard)
• CAS: 1217623-11-4
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• Structural features (general, literature-based):
  • Zolmitriptan is an indole/tryptamine-derived scaffold; the N-desmethyl metabolite lacks one N-methyl substituent relative to the parent.
  • The “-d” suffix denotes one or more deuterium atoms incorporated as a stable-isotope label for mass spectrometric applications; the position(s) and number of deuteria are not specified here.
  • Functional groups expected for the class (literature/general): tertiary/secondary amine functionality on an indole-derived framework; exact substitution for this catalog item is not provided.
• 2D description (general): indole-like bicyclic aromatic system fused to a five-membered pyrrole ring, bearing a side chain terminating in a basic amine; precise atom connectivity and deuterium locations are not provided.

Note: For definitive structural identifiers (exact labeling pattern, formula, MW), consult the item-specific CoA/Spec Sheet.

Synthetic Utility

This SKU is primarily intended as a deuterated internal standard, not as a building block. Synthetic utility is therefore limited and generally not the intended application.

General considerations (literature-based for indole/tryptamine-type molecules):

• Functional groups typically found in this class (amine on an indole-derived backbone) can undergo acylation, alkylation, and salt formation; however, performing derivatizations on an isotope-labeled standard defeats its calibration purpose and risks H/D scrambling or isotopic dilution.
• If used in mechanistic or tracer studies:
  • Deuterium kinetic isotope effects can provide qualitative insight into bond cleavage steps if labeling is at or near the reactive position.
  • Position of deuterium incorporation dictates interpretability; confirm via CoA before designing experiments.

Recommendation: Use the unlabeled analog for synthetic transformations and reserve the deuterated standard for analytical quantitation, recovery correction, or tracer applications where the isotopic label is essential.

Target Specificity

Not applicable. This product is a small-molecule internal standard and not an antibody, enzyme, or affinity reagent.

• Antigen/epitope, clone, isotype, and species reactivity: Not applicable.
• No biological target specificity claims are made for this catalog item.

For analytical target definition, it serves as a mass spectrometric surrogate/internal standard for the unlabeled N-desmethyl zolmitriptan analyte.