GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Calcolatori di soluzioni
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Dilution Calculator
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Reconstitution Calculator
Recensioni
Recensioni dei clienti
Application Protocols
Item-specific, validated protocols: Not specified for this item.
General example protocols (research use only; adapt to your assay)
Preparation of 10 mM DMSO Stock
Equilibrate vial to room temperature in a desiccator.
Accurately weigh compound (e.g., 3.13 mg for 10 mM in 31.3 µL if MW = 100 g/mol; adjust mass/volume per actual MW from CoA).
Add anhydrous DMSO, vortex until fully dissolved; sonicate briefly if needed. Record final concentration and lot.
Biochemical Assay Dosing
Prepare a serial dilution in DMSO (e.g., 3-fold or 10-fold). Transfer to assay buffer to achieve desired top concentration while holding DMSO constant (e.g., 0.5% v/v).
Include vehicle and positive control wells; incubate per assay design and read out.
Solubility Check (nephelometry/visual)
Dilute test concentrations into assay buffer. Inspect for turbidity/precipitate after 30–60 minutes at room temperature. Adjust co-solvent or concentration accordingly.
Note: Replace placeholder masses/volumes with calculations based on the actual molecular weight provided on the CoA.
Biological Roles
Item-specific biological function/target: Not specified for this item.
General guidance for users
As a Moligand™ library member, this compound is intended for discovery research to probe biological targets or phenotypes. Any biological role, mechanism of action, or pathway association must be empirically determined by the researcher.
Upon obtaining or receiving the structure, consider in silico profiling to anticipate potential roles:
Assess PAINS/REOS flags, aggregator likelihood, and redox activity.
Compute pKa, logP, TPSA to predict permeability and subcellular distribution.
Docking or chemogenomic similarity searches can suggest tentative target classes but require experimental validation.
Good practices
Use orthogonal assays to confirm activity and exclude assay artifacts (fluorescence interference, redox cycling, metal chelation, detergent-sensitive aggregation).
Establish preliminary ADME-relevant parameters as needed for cellular work (solubility in assay media, chemical stability, permeation surrogates like PAMPA), recognizing these are research-only measurements and not for clinical interpretation.
Buffer Applications
This product is a small-molecule screening compound and is not itself a buffering agent. Therefore, classic buffer system design (pKa selection, capacity calculations) is not applicable to the compound per se.
Practical guidance for assay dilutions (general)
Prepare primary stocks in DMSO, then dilute into assay buffer maintaining a constant DMSO percentage across all wells/conditions.
Choose buffers compatible with the assay readout (e.g., HEPES, PBS, Tris) and with any anticipated ionization of the compound once structure is known.
To mitigate precipitation during dilution:
Add the DMSO stock to buffer slowly with mixing, or pre-dilute into a miscible co-solvent (ACN/EtOH) before buffer addition.
Warm to 25–37°C and briefly sonicate if necessary; avoid exceeding stability limits of assay components.
Filter through 0.22–0.45 µm as needed to remove particulates that can interfere with optical readouts.
Green Alternatives
Item-specific green profile: Not specified for this item; refer to SDS/CoA.
General considerations for greener handling of screening compounds
Prefer aqueous or aqueous-organic systems where feasible. If the compound ionizes, pH-adjusted buffers can reduce reliance on high-boiling dipolar aprotic solvents.
When preparing stocks/dilutions, consider:
Replace a portion of DMSO with ethanol or propylene glycol for compatible assays.
Use acetonitrile rather than DMF/NMP during analytical workups (lower toxicity, easier removal), if solubility allows.
Minimize solvent volumes via miniaturized assays (384/1536-well formats) and acoustic dispensing to reduce waste.
Illustrative comparison (general; not item-specific)
DMSO vs Ethanol: DMSO offers broader solubility; ethanol is greener but may limit solubility and impact some bioassays at lower thresholds.
DMF/NMP vs Acetonitrile/2-propanol: ACN/iPrOH are typically preferred from a green-chemistry standpoint; DMF/NMP reserved for difficult solubility cases.
Waste management
Segregate halogenated vs non-halogenated organic waste. Where possible, recover and recycle ACN and EtOH via distillation; do not attempt to recover DMSO contaminated with bioassay components.
Pharmaceutical Uses
Item-specific regulatory/formulation status: Not specified for this item.
Context and limitations
This product is supplied for research use only and is not intended for human or veterinary use, diagnostic procedures, or as an active pharmaceutical ingredient or excipient.
General notes for formulation scientists working in research (not item-specific)
If the compound progresses as a research tool, exploratory formulation in preclinical studies may leverage:
Cosolvent systems (e.g., DMSO/PEG400/saline) for in vivo research, mindful of vehicle tolerability.
Cyclodextrin inclusion or lipid-based vehicles to enhance apparent solubility.
Any pharmacopeial compliance, impurity profiling, and stability-indicating methods would need to be developed de novo; none are provided or implied for this SKU.
Physical Properties
Item-specific values
Appearance: 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 specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
UV/Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logS/pKa: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/practice; not item-specific)
Screening compounds are commonly provided as solids or concentrated DMSO solutions. In the absence of item-specific solubility, begin with anhydrous DMSO to prepare a primary stock (e.g., 10–50 mM), then dilute into assay media with attention to final DMSO ≤0.1–1% v/v depending on biology.
If precipitation occurs upon aqueous dilution, introduce co-solvent staging (DMSO → ACN or EtOH → buffer) or warm briefly and sonicate. Avoid strong acids/bases unless the structure indicates stability.
For UV-based quantitation, confirm extinction coefficient empirically; do not assume chromophores without a disclosed structure.
Qualification note
Where specific numeric specifications are required (e.g., water content, residual solvents, metal limits), these are Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ typically implies (general; not a specification)
Designed for small-molecule discovery workflows (HTS, fragment/ligand screening, chemoproteomics).
Emphasis on identity and fitness-for-purpose: compounds in such libraries are commonly qualified by LC/MS and purity assessment sufficient for screening. Exact acceptance criteria (e.g., % purity by HPLC, water/content specs, salt form) are Not specified for this item; refer to CoA/Spec Sheet.
Packaging is often barcoded/plateable and suitable for high-throughput liquid handling; verify the delivered format on your packing list.
Practical notes for quality control in your lab
On receipt, document lot/batch and, if needed, perform intake QC (UPLC-UV/MS, check purity and identity versus the CoA). For critical SAR or hit-to-lead work, orthogonal purity checks (qNMR, evaporative light scattering) are recommended.
If the compound is used as a tool in biological assays, confirm absence of assay-interfering properties (e.g., PAINS motifs, redox cycling) once the structure is available.
Non-specified parameters for this SKU
Water/peroxide/metal limits; residual solvents; specific stabilizers; UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Reaction and Applications
Item-specific application notes from manufacturer: Not provided for this SKU.
General applications for Moligand™/screening compounds (not item-specific)
Biochemical assays: target-based enzyme or binding assays to identify primary hits and explore SAR. Maintain consistent DMSO percentage across wells and include vehicle controls.
Biophysical methods: DSF, MST, ITC, SPR, NMR ligand-observe to assess binding and affinity. Filter or centrifuge stocks to remove particulates prior to assays.
Cell-based assays: phenotypic screening for pathway modulation. Confirm cytotoxicity windows and aggregate behavior; consider detergent additives (e.g., low % Tween-20) to reduce nonspecific aggregation if appropriate.
Chemoproteomics/target deconvolution: if reactive handles are present (unknown here), derivatization may enable pulldown; confirm structure first.
Notes on synthetic chemistry use
Because the structure is not disclosed here, no reagent-specific synthetic applications can be recommended. If using as a building block, independently assess functional group compatibility, stability, and protection strategies.
Data integrity
Record exact concentrations, lot numbers, and plate maps. Re-verify identity and purity for any confirmed hits before advancing.
Reaction Conditions
Item-specific reaction condition data: Not applicable; this SKU is offered as a screening compound with no disclosed synthetic use conditions.
General laboratory handling conditions for assay readiness (not item-specific)
Stock preparation: Dissolve solid in anhydrous DMSO to prepare a primary stock (commonly 10–50 mM). Vortex and, if needed, sonicate briefly. If particulates persist, warm gently and/or filter through 0.22 µm PTFE.
Plating: Use calibrated liquid handlers; verify concentration by weight-by-volume calculation or UV if an extinction coefficient is determined experimentally.
Dilution into assay: Maintain constant DMSO % across wells; pre-wet tips to improve accuracy at sub-µL transfers. Allow plates to equilibrate to room temperature to reduce edge effects.
Stability checks: Reassess activity after one or more freeze–thaw cycles of stock aliquots; monitor for precipitation or color change as proxies for degradation.
Note: For any actual chemical synthesis employing this compound as a reagent or substrate, determine conditions case-by-case once the structure is known.
Safety and Handling
GHS and hazard data (item-specific)
Signal word: Not specified for this item; refer to SDS.
Hazard statements, pictograms, and classification: Not specified for this item; refer to SDS.
General laboratory precautions (not item-specific; follow institutional SOPs)
Handle in a chemical fume hood; avoid inhalation of dust/aerosols and skin/eye contact.
Wear appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (change regularly). For DMSO stock handling, note DMSO can enhance dermal absorption of solutes.
Avoid incompatible materials in the absence of structural knowledge: strong oxidizers, reducing agents, strong acids/bases, and reactive metals.
First-aid overview: rinse skin/eyes with water for ≥15 minutes on contact; move to fresh air if inhaled; seek medical attention if symptoms persist. If ingested, do not induce vomiting; obtain medical advice.
Fire safety: Many organic solids/liquids are combustible. Use CO2, dry chemical, or foam. Cool containers with water spray.
Spill response: Absorb with inert material, collect in sealed container for disposal per local regulations.
Authoritative source
Always consult the official SDS for this specific SKU prior to use. The SDS supersedes any general guidance provided here.
Solvent Selection
Item-specific solvent data: Not specified for this item; refer to CoA/Spec Sheet.
General selection strategy for screening compounds (literature/practice)
Primary stock solvent: Anhydrous DMSO is the default for most drug-like small molecules due to broad solubilizing power and assay compatibility at ≤0.1–1% v/v.
Secondary options: If DMSO is unsuitable, consider DMF, NMP, acetonitrile, ethanol, or isopropanol. Stage dilution to aqueous buffers to mitigate precipitation.
Aqueous work: If structure suggests ionizable groups, adjust pH to promote solubility (acidic buffer for basic amines; basic buffer for acids). Keep ionic strength and buffer components compatible with the assay readout.
Avoid reactive solvents: Without structural information, avoid methanol/ethanol in prolonged storage if acetal/ester-sensitive motifs are suspected, and avoid chlorinated solvents in biological contexts.
Comparison snapshot (general)
DMSO: very high solvency; hygroscopic; can carry solutes through skin; typical for 10–50 mM stocks.
ACN: miscible with water; lower viscosity; limited for very lipophilic solids.
EtOH/iPrOH: greener profiles; good for moderately polar solutes; watch for enzyme assay interference at >1–2% v/v.
Aqueous buffers: best for highly polar/ionized compounds; confirm stability and pH compatibility.
Storage and Reconstitution
Item-specific storage
Storage conditions (supplier): Room temperature.
Shipped in: Not specified for this item; refer to packing list.
Appearance/form: Not specified for this item; refer to CoA/Spec Sheet.
General best practices (not item-specific)
Upon receipt: Keep container tightly closed in a dry, well-ventilated place. Store in the original container with desiccant. Protect from excessive heat and direct light until stability is confirmed.
Long-term: Even if room temperature is acceptable, many screening compounds benefit from dry, dark storage; consider 2–8°C if stability information supports it. Avoid humidity ingress; DMSO solutions are hygroscopic.
Reconstitution
Solvent: Use anhydrous DMSO for primary stock solutions unless the CoA indicates high aqueous solubility.
Concentration: Typical research stocks are 10–50 mM; verify the molecular weight on the CoA to calculate accurate masses/volumes.
Technique: Warm gently to room temperature, vortex, and sonicate briefly to dissolve. Filter if necessary through 0.22 µm PTFE. Prepare single-use aliquots to minimize freeze–thaw; store aliquots in sealed tubes under inert gas if sensitivity is suspected.
Stability and specifications
Stability, water content, residual solvent limits, and UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Research use note
For research use only.
Structure and Identity
Item-specific (from Product Data)
SKU: R613243 (RO330-0802/001)
Catalog Category: Small molecules & compound libraries (小分子和化合物库)
Grade: Moligand™
CAS: R613243 (supplier internal identifier)
CID: 10304110
InChIKey: 263948 (format not standard; full 27-character InChIKey not specified)
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
2D/3D structure, functional groups, and stereochemistry: Not specified for this item. Without a defined structure (SMILES/InChI), ring systems, donor/acceptor counts, and stereocenters cannot be summarized. Please consult the CoA or structure file supplied with your shipment if available.
Notes for users
This entry is supplied as part of a screening/ligand library. Identity confirmation, where provided, is typically via spectral and chromatographic methods included on the product CoA; obtain these documents for definitive structural information.
If your workflow requires cheminformatics descriptors (e.g., logP, TPSA, HBD/HBA), generate them from the supplied structure file (SDF/SMILES) or request structure disclosure under your project’s data-use terms.
Synthetic Utility
Item-specific reactivity and transformations: Not specified for this item; no structure disclosed here.
General guidance
Without functional group information, no reliable synthetic roles can be recommended. If structure is made available, evaluate:
Functional handles for diversification (e.g., aryl halides for cross-coupling, amines/acids for amide couplings).
Chemoselectivity and protecting group needs in the context of your route.
Stability under common conditions (oxidants/reductants, acids/bases, heat, light).
Research workflow tip
If the compound serves as a hit or tool and analogs are desired, perform retrosynthetic analysis to map feasible disconnections, followed by enumeration of close-in analogs respecting physicochemical property envelopes (e.g., MW, logP, HBD/HBA). Establish robust analytical methods (UPLC-UV/MS, qNMR) to track purity across analog campaigns.
Target Specificity
Item-specific target/epitope/biological selectivity: Not specified for this item.
Commentary
This product is a small-molecule library member without declared biological target information. Any target engagement or selectivity profile must be generated experimentally (e.g., biochemical IC50/Ki, kinetic mechanisms, profiling across homologous targets) and documented within your project. Consider orthogonal validation and counter-screens to exclude assay artifacts.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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