🧪

Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

同義語

NSC-600684

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

CHANNEL BLOCKER

作用メカニズム

Channel blocker of TRPV4

名前と識別子

カノニカル・スマイル

O=C(c1ccc2n(c1)c(=O)c1c(n2)ccc(c1)C(C)C)NCCN1CCN(CC1)c1ccccc1

IUPAC Name

11-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide

InChIKey

XYYIYKRFSGVWQQ-UHFFFAOYSA-N

INCHI

1S/C28H31N5O2/c1-20(2)21-8-10-25-24(18-21)28(35)33-19-22(9-11-26(33)30-25)27(34)29-12-13-31-14-16-32(17-15-31)23-6-4-3-5-7-23/h3-11,18-20H,12-17H2,1-2H3,(H,29,34)

異性体SMILES

CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NCCN4CCN(CC4)C5=CC=CC=C5

PubChem CID

353192

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 分類 Diazinanes
    - Subclass Piperazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
分類	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperazines
Alternative Parents	N-arylpiperazines Quinazolines Pyridopyrimidines Pyridinecarboxylic acids and derivatives Aniline and substituted anilines Dialkylarylamines N-alkylpiperazines Pyrimidones Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Amino acids and derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylpiperazine - N-arylpiperazine - Diazanaphthalene - Pyridopyrimidine - Quinazoline - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Pyrimidone - Benzenoid - Monocyclic benzene moiety - Pyridine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
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. DOI: 10.1186/s13321-016-0174-y

3 D構造

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Reconstitution Calculator

レビュー

Application Protocols

No vendor-validated application protocols are provided for this item.

General workflow examples (non-item-specific)

Preparing stock solutions: Dissolve the compound in anhydrous DMSO to 10–50 mM, vortex/sonicate as needed, and sterile-filter (0.22 μm PTFE) for cell-based work if compatible. Record exact concentration by weight and final volume.
Enzymatic assay dosing: Prepare serial dilutions in DMSO, then dilute into assay buffer to achieve the desired concentration while keeping DMSO ≤1% v/v. Include vehicle controls and, when appropriate, detergent controls to mitigate colloidal aggregation artifacts.
Thermal shift (DSF): Mix protein with SYPRO dye in HEPES buffer, add compound from DMSO stock (final DMSO ≤1% v/v), and perform melt-curve analysis; evaluate ΔTm vs. controls.
SPR/MST: Use low-DMSO buffers with precise DMSO matching; confirm compound solubility and absence of particulates by light scattering or filtration.

These examples are for planning only. Adapt parameters to your assay system and confirm compatibility experimentally.

Biological Roles

Item-specific biological function, targets, and pathways are not provided for NSC600684.

General considerations for small-molecule ligands in discovery

Potential roles may include binding to protein active/allosteric sites, modulating enzyme kinetics, stabilizing protein conformers (observed in thermal shift), or perturbing signaling pathways—however, such roles are entirely structure- and context-dependent.
Without a verified structure and curated bioactivity data, no assertions can be made regarding mechanism, selectivity, or ADME properties.

Recommendations

If biological evaluation is planned, perform a staged triage: (1) solubility and stability in assay buffers, (2) nonspecific interference screens (detergent sensitivity, redox/activity counterassays, light absorption/fluorescence spectra), and (3) orthogonal target validation (e.g., enzymatic vs. biophysical readouts).
Confirm identity and purity via independent analytical checks before biological testing, particularly for subtle SAR or potency claims.

Note

All uses are for research purposes only. No clinical, diagnostic, or in vivo claims are made or implied for this product.

Buffer Applications

This product is a small-molecule screening compound and is not itself a buffering agent. Therefore, it is not typically used to establish or maintain pH.

Practical notes for assay buffers (general guidance)

When preparing dosing solutions, ensure the final DMSO content in the buffer is minimized (commonly ≤0.5–1% v/v). Use compatible buffers such as HEPES, Tris, or PBS depending on the biological system and temperature range.
If precipitation is observed on dilution, consider: (a) pre-warming buffer, (b) adding a small amount of nonionic surfactant (e.g., 0.01–0.05% polysorbate 20) if assay-compatible, or (c) increasing ionic strength modestly.
Filter sterilize final working solutions (0.22 μm) for cell-based assays when appropriate and stability allows.

For exact compatibility (pH stability, ionic strength effects), consult data derived from the verified structure and your specific assay conditions.

Green Alternatives

Greenness considerations mainly concern solvent use, sample handling, and analytical workflows, since the compound’s intrinsic structure and hazards are not specified.

Prefer greener solvents for sample prep when compatible with solubility and assay: ethanol or water-cosolvent systems over DMF/DMAC/NMP where feasible.
Minimize DMSO where possible (≤0.5–1% v/v in assays) to reduce environmental load and potential biological confounding, while recognizing DMSO’s practical necessity in discovery workflows.
Use microscale assay formats, 384–1536-well plates, and acoustic dispensing to reduce solvent consumption and waste.
Analytical greening: Favor LC with water–acetonitrile gradients over chlorinated solvents; consider shorter columns and UHPLC for reduced solvent use.

Illustrative solvent comparison (general, non-item-specific)

DMSO: High solvency; acceptable EHS profile but persistent in waste streams.
Ethanol: Renewable, low toxicity; may not dissolve hydrophobic chemotypes fully.
2-MeTHF vs THF: If derivatization is planned, 2-MeTHF offers improved safety and sustainability compared with THF; applicability depends on the compound’s reactivity/solubility.

Waste management

Consolidate organic waste by major solvent class; implement solvent recycling programs for ACN/MeOH when available. Document concentrations to support appropriate disposal routes.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item.

Contextual guidance (non-clinical, research-only)

In early discovery, Moligand-grade compounds may be used in pre-formulation screening to assess solubility class, salt/ionization potential (if applicable), and stability in surrogate biorelevant media. Such work is strictly research-stage and not for human or veterinary use.
If later-stage developability studies are contemplated, obtain the verified structure and polymorph/solid form information from the CoA and conduct standard stress tests (pH 2–9, oxidative, thermal, photostability) under ICH-like conditions.

Compliance note

This product is supplied strictly for research use only and is not intended for therapeutic, diagnostic, or clinical applications.

Physical Properties

Item-specific physicochemical data have not been provided.

Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting/Freezing 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 applicable unless liquid; not specified for this item.
pKa(s): Not specified for this item; refer to CoA/Spec Sheet.
logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
Aqueous solubility: Not specified for this item; refer to CoA/Spec Sheet.
Solubility in common organic solvents (DMSO, MeOH, EtOH, DMF, acetonitrile): Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general, literature-grade — not item-specific)

For small-molecule screening compounds, initial dissolution is commonly attempted in anhydrous DMSO at 10–50 mM stock concentration, then diluted into assay buffers or media to ≤1% v/v DMSO final.
If DMSO is ineffective, try DMF or a cosolvent blend (e.g., 50:50 DMSO:H2O, or DMSO:MeOH) and sonication. Adjust pH only if ionizable groups are known from the verified structure.
Filter stocks (0.22 μm PTFE) if particulate persists; document any turbidity on dilution to aqueous systems.

Always defer to the item’s CoA/Spec Sheet for binding physical constants and to the SDS for safety-related physicochemical properties.

Quality and Grades

Grade: Moligand™ (as provided)

What Moligand™ implies

The Moligand designation is used for small-molecule ligands intended for discovery workflows (e.g., target engagement studies, binding assays, screening collections). While high chemical quality is expected, Moligand is not synonymous with analytical reference standard unless explicitly stated on the CoA.

Documentation and release testing

Purity assay, residual solvent profile, water content, and elemental impurities: Not specified for this item; refer to CoA/Spec Sheet.
Identity confirmation may include NMR, MS, and/or HRMS, and chromatographic purity by HPLC/UPLC; exact methods and acceptance criteria: Not specified for this item; refer to CoA/Spec Sheet.

Implications for use

Suitable for in vitro research, biochemical assays, and method development in medicinal chemistry workflows.
If quantitative analyses (e.g., potency benchmarking, QC reference) are planned, verify assay purity, counterion content, and polymorph/solvate state on the item’s CoA.

Stabilizers and additives

Presence/absence of stabilizers, salt form, or hydrate state: Not specified for this item; refer to CoA/Spec Sheet.

Recommendation

For critical assays, lot-reserve material and document retention samples. If LC-UV sensitivity is important, request the UV profile from the CoA or run a baseline scan to ensure compatibility with detection wavelengths.

Reaction and Applications

This product is supplied as a Moligand-grade small molecule intended primarily for discovery and screening workflows rather than as a general-purpose synthetic reagent.

Typical research applications (general guidance)

Biochemical and biophysical screening: Use as a test article in binding assays (e.g., fluorescence polarization, SPR, MST), thermal shift assays (DSF), or enzymatic inhibition formats. Validate solubility and assay compatibility beforehand.
Cellular assay screening: After preparing sterile-filtered DMSO stocks, conduct dose–response experiments, mindful of DMSO carryover and potential aggregate-based artifacts; include detergent controls if applicable.
Chemoinformatics and profiling: Incorporate into library panels for structure–activity relationship (SAR) development, PAINS filtering, and orthogonal assay confirmation.

Not typical for this item

Named-reaction participation (e.g., cross-coupling, Grignard) is not typically relevant without a defined functional group set. If synthetic derivatization is intended, obtain the verified structure and assess reactive handles and protecting-group strategy.

Practical tips

Pre-screen solubility at multiple concentrations and solvents; record any precipitation upon dilution into buffers.
Run orthogonal assay formats to rule out redox cycling, fluorescence interference, or colloidal aggregation.
Maintain lot traceability; replicate results with the same lot to minimize variability.

Reaction Conditions

Because the structural features of NSC600684 are not specified, item-specific reaction conditions cannot be recommended.

General planning framework for small-molecule modifications (literature-guided, non-item-specific)

Cross-coupling (if aryl/vinyl halide or boronate present): Pd-catalyzed Suzuki–Miyaura in 1,4-dioxane/H2O or MeCN/H2O, 40–90 °C, K2CO3/Cs2CO3, 2–12 h.
Amide couplings (if acid/amine present): HATU or EDCI/HOAt in DMF/MeCN, 0–25 °C, 1–4 h; or green alternatives using DMC/greener solvents when feasible.
N/O-alkylation (if heteroatom nucleophiles present): Alkyl halides/carbonates in MeCN/acetone with K2CO3/Na2CO3, 0–25 °C, 1–6 h.
Reductions/oxidations: Choose chemoselective conditions (e.g., NaBH4 for imines/aldehydes in MeOH; Dess–Martin for alcohol→aldehyde) only after confirming functional groups.

Quality and stability checks

Track mass balance and potential epimerization/decomposition via LC–MS. Include control reactions to assess solvent or base sensitivity.

Reminder

These conditions are generic illustrations and must not be applied to this item without verification of the actual structure and functional group compatibility.

Safety and Handling

Hazard classification data are not provided for this specific item.

GHS Classification: Not specified for this item; refer to SDS.
Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (non-specific; follow institutional EHS policies)

PPE: Safety glasses, lab coat, disposable nitrile gloves; upgrade to splash goggles and higher chemical resistance based on solvent/assay use.
Engineering controls: Work in a chemical fume hood when weighing, dissolving, or transferring powders/solvents. Avoid aerosolization and dust formation.
Incompatibilities: Unknown for this item; check SDS once the chemical identity is confirmed. As a conservative default, segregate from strong oxidizers/acids/bases until incompatibilities are known.
First aid overview: Inhalation—move to fresh air; Skin/Eye—flush with water for ≥15 min; Ingestion—seek medical attention immediately. Provide SDS to responders.
Spill response: Contain, avoid dust, adsorb with inert material, and dispose per local regulations. Decontaminate surfaces with suitable solvent, then detergent/water, consistent with EHS guidance.
Waste: Collect solutions and rinsates in compatible containers, label by primary solvent and hazard, and dispose via approved chemical waste stream.

Notes

Many small molecules may present acute toxicity, irritation, or environmental hazards. Treat unknown hazards conservatively. Always consult the SDS specific to SKU N612413 prior to use.

Solvent Selection

Item-specific solubility and polarity data are not provided. The following is general guidance for small-molecule screening compounds.

Primary stock solvent: Anhydrous DMSO is typically preferred due to broad solvating power and assay compatibility at ≤1% v/v.
Alternatives: DMF (strong polar aprotic), acetonitrile (HPLC-friendly), methanol/ethanol (protic, volatile), or 1,2-propylene carbonate (high-permittivity) when DMSO is inadequate.
Cosolvent strategies: Prepare concentrated DMSO stocks then dilute into aqueous buffers containing 0.01–0.05% nonionic surfactant (e.g., polysorbate 20) to mitigate precipitation, if compatible with the assay.
pH adjustment: If the verified structure contains ionizable groups, dissolution into slightly basic (amines, phenols) or slightly acidic (carboxylates) aqueous buffers via DMSO-seeding can improve solubility; confirm stability across pH.
Volatility and drying: For highly volatile solvents (MeOH, ACN), minimize open-vessel time and use sealed vials to maintain accurate concentrations.

Quick comparison (general)

DMSO: Excellent solvency; low volatility; can affect some enzymes/cells above 0.5–1%.
DMF: Powerful solvent; higher toxicity; less desirable in bioassays.
MeOH/EtOH: Volatile, easy to remove; limited solubility for hydrophobes; can denature proteins.
ACN: Good for LC; moderate solvency; low viscosity; volatile.

Always confirm the item’s actual solubility and stability from the CoA or by a small-scale pretest.

Storage and Reconstitution

Storage conditions: Room temperature (as provided). Protect from excessive heat, moisture, and light as a conservative practice for small molecules.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Reconstitution guidance (general, conditional)

If supplied as a solid: Allow container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation. Prepare a primary stock in anhydrous DMSO (e.g., 10–50 mM), vortex/sonicate, and, if needed, warm gently (≤37 °C). Aliquot into inert, solvent-resistant vials and store sealed to minimize evaporation.
If supplied as a solution: Verify solvent, concentration, and any stabilizers on the label/CoA. Store tightly sealed; minimize freeze–thaw cycles.

Handling and stability

Long-term stability, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet and SDS. As a precaution, store in the dark and under dry conditions.
Freeze–thaw: For DMSO stocks, prefer single-use aliquots. If freezing, use −20 °C to −80 °C according to your lab practice, and avoid repeated cycles.

Always consult the item’s CoA and SDS for definitive storage, reconstitution, and stability information. For research use only.

Structure and Identity

Compact overview of identity and structural metadata for this Moligand-grade screening compound.

SKU: N612413
Product Name: NSC600684 (NSC series identifier)
CAS: N612413 (catalog placeholder; not a standard CAS Registry No.)
PubChem CID: 353192 (external index; consult literature databases for structure)
InChIKey: 431020 (as provided; note that typical InChIKeys are 27 characters—verify on CoA/SDS)
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

Functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

Descriptive 2D structure (text)

A precise 2D description cannot be provided without the definitive SMILES/InChI. Please consult the CoA/Spec Sheet or authoritative databases linked to CID 353192 for the verified skeletal formula, heteroatom patterning, and substitution map.

Notes

NSC numbers originate from the NCI compound repository; individual entries may have multiple tautomeric/ionization states in the literature. Always align any computed identifiers with the specific lot’s CoA.

Synthetic Utility

Specific functional groups and reactivity patterns for NSC600684 are not provided; therefore, detailed synthetic transformations cannot be prescribed.

General perspective

If the verified structure contains recognizable handles (e.g., aryl halides, boronates, carboxylic acids, amines, phenols), late-stage diversification can enable SAR exploration by cross-coupling, amide coupling, N/O-alkylation, or heteroatom installation. Protecting-group strategy should be guided by chemoselectivity and the presence of acid/base-sensitive motifs.
For fragment-like or lead-like scaffolds, parallel synthesis (microscale) using robust chemistries (amide couplings, S_NAr, Buchwald–Hartwig amination) is often productive.

Analytical control

Prior to derivatization, confirm identity and purity by orthogonal methods (LC–MS, 1H/13C NMR). Monitor reactions by LC–UV/MS with a short gradient to rapidly survey transformations and impurity profiles.

Caveat

Do not assume reactivity based on the NSC identifier alone. Obtain the exact structure (e.g., via CoA and trusted databases linked to CID 353192) before planning synthetic campaigns.

Target Specificity

No target, pathway, or binding specificity is provided for NSC600684 in the product data.

Antigen/target name: Not specified for this item; refer to CoA/Spec Sheet or curated bioactivity databases.
Species reactivity / selectivity profile: Not specified for this item; refer to CoA/Spec Sheet.
Mechanism of action: Not specified for this item; refer to CoA/Spec Sheet.

Guidance

If target engagement data exist in your laboratory or literature, maintain traceability to the same lot and experimental conditions, and confirm with orthogonal assays to rule out assay interference.

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

View Moligand™ grade guide →

Bulk & Custom Packaging Need larger quantities or custom specifications? Contact our team for a tailored quote.

NSC600684 - Moligand™ , Channel blocker of TRPV4, CAS No.N612413, Channel blocker of TRPV4

Storage & shipping

Quality documents

Literature proof

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

顧客レビュー

Need help choosing the grade?

NSC600684 - Moligand™ , Channel blocker of TRPV4, CAS No.N612413, Channel blocker of TRPV4

Storage & shipping

Quality documents

Literature proof

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

顧客レビュー

Need help choosing the grade?

View related series