This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Löslichkeit
Soluble in Water
Schmelzpunkt (°C)
108-1090°C (lit.)
Molekulargewicht
319.500 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
9
Exact Mass
319.262 Da
Monoisotopic Mass
319.262 Da
Topological Polar Surface Area
59.200 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
360.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Lösungsrechner
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Application Protocols
No tested applications, assay types, or recommended dilutions are provided in the Product Data for this item.
General protocols for small-molecule library compounds (research use only)
Stock preparation: Weigh accurately in a low-humidity environment; prepare a 10–50 mM stock in anhydrous DMSO. Vortex and, if needed, sonicate briefly. Filter through 0.2 µm PTFE if particulate persists and the compound is filter-stable.
Working solutions: Dilute stock into assay buffer/media with vigorous mixing to a final DMSO content typically ≤0.1–1% v/v, as assay-tolerated. Prepare serial dilutions freshly to minimize adsorption and degradation.
Analytical verification: Confirm concentration by UV (if chromophore present) or quantitative NMR. Re-check purity by LC prior to critical assays.
Controls
Include vehicle controls matching final co-solvent concentration, and orthogonal assay readouts to detect interference (intrinsic fluorescence/absorbance, redox activity, aggregation).
Adjust details to your laboratory’s SOPs and the specific assay platform being used.
Biological Roles
Item-specific biological function/status
No biological mechanism or target information is provided in the Product Data for Pentisomide. Do not infer pharmacology or MoA without verified literature and lot-specific documentation.
General context for small-molecule library members (general guidance)
Such compounds may be evaluated as chemical probes or starting points in target identification and pathway modulation studies. Prior to biological use, assess purity, solubility, aggregation, fluorescence/absorbance interference, and cytotoxicity counterscreens.
Use orthogonal assay formats to distinguish genuine activity from artifacts (e.g., redox cycling, colloidal aggregation, metal chelation).
ADME/physicochemical considerations
In the absence of structure, in silico ADME or pKa/logP-based reasoning cannot be provided. If structure becomes available, calculated parameters (cLogP, TPSA, HBD/HBA) can guide permeability and solubility expectations.
Research use limitation
For research use only. Not for human or veterinary use. No claims are made regarding therapeutic activity or safety.
For target- or pathway-specific roles, consult peer-reviewed literature tied explicitly to CAS 78833-03-1 and verify correspondence with the supplied lot’s identity.
Buffer Applications
This product is not a buffer reagent, and no acid/base characteristics or pKa values are provided.
Applicability
Not typically used as a buffering agent. If employed in biological assays, it is generally as a solute in an existing buffer system.
Practical guidance (general)
Dissolve the compound in a compatible co-solvent (e.g., DMSO or ethanol), then dilute into the assay buffer (PBS, HEPES, Tris, etc.) ensuring the final co-solvent content remains within assay tolerance (commonly 0.1–1% v/v).
If precipitation occurs on dilution, consider adjusting ionic strength, temperature, or employing surfactants compatible with your assay.
For any pH-dependent behavior or buffer interactions, consult structure-specific data on the CoA/Spec Sheet.
Green Alternatives
Sustainability considerations here pertain mainly to solvents, packaging, and experimental design rather than to the compound itself, since structural details are not provided.
Greener solvent choices (general guidance)
Prefer water, ethanol, 2-propanol, and ethyl acetate where chemically compatible. Reserve DMSO/DMF/NMP for cases where greener options fail to dissolve the compound.
For LC separations, consider methanol over acetonitrile when performance allows. Evaluate supercritical CO2 for preparative work if scalable.
Process design
Minimize volumes of high-boiling dipolar aprotics (e.g., DMF, NMP) and halogenated solvents. Employ microscale or high-throughput formats to reduce solvent consumption.
Use closed containers and cold storage to prolong stock life, thereby decreasing waste from degraded solutions.
Comparison snapshot (general)
DMSO vs ethanol: DMSO offers broader solubilization but higher energy for drying and possible assay interference; ethanol is greener and easier to remove but less universal.
Acetonitrile vs methanol: Acetonitrile often yields sharper peaks in LC; methanol is generally greener and less supply-sensitive, though viscosity and backpressure may increase.
Waste and EHS
Segregate halogenated from non-halogenated waste; neutralize acids/bases before disposal when permitted by local regulations.
Adopt solvent/consumable choices aligned with the CHEM21 or ACS GCI solvent selection guides where compatible with your method.
Pharmaceutical Uses
No excipient grade, pharmacopeial monograph, or formulation role is specified in the Product Data for this item.
Research-only status
For research use only. Not for use in humans, clinical diagnostics, or therapeutic applications.
General context (non-clinical)
Small-molecule library compounds may be utilized in pre-formulation research (e.g., solubility screening, salt selection, polymorph screening) strictly for laboratory investigation.
Any development activities (e.g., stability studies, stress testing) should be conducted under appropriate R&D quality systems and are outside the scope of this catalog listing.
Regulatory note
No claims are made regarding GMP status, ICH impurity thresholds, or alignment with USP/EP/JP monographs. If a particular compliance level is required for your program, contact us regarding custom manufacturing or documentation.
All application in pharmaceutical contexts must remain non-clinical and research-focused unless supported by dedicated regulatory documentation.
Physical Properties
Item-specific physicochemical constants have not been provided in the Product Data. The following reflects what is available plus general guidance for small-molecule library compounds.
Item-specific values (Product Data)
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.
Typical properties to consult (literature/computed; obtain from CoA/database for this item)
Melting point (solid) or boiling point (liquid)
Density (if liquid), refractive index (if liquid)
Aqueous and organic solubility profile; partition coefficient (logP/logD)
pKa values (if ionizable functional groups are present)
UV–Vis absorbance profile (useful for analytical tracking); note any known UV cutoffs
Practical lab guidance (general)
If solid and hydrophobic, initial dissolution is often successful in anhydrous DMSO, DMF, or ethanol before dilution into assay media.
If salt forms exist (e.g., HCl, acetate), aqueous solubility may be higher; verify the exact form on the label/CoA.
Establish solubility empirically with a small solvent panel (water, PBS, MeOH, EtOH, acetonitrile, DMSO) under intended temperature and ionic strength.
Record and report concentration units carefully, especially when preparing DMSO stock solutions intended for biological screening.
Where precise numerical values are required, consult the CoA/Spec Sheet or authoritative databases for CAS 78833-03-1.
Quality and Grades
Item-specific quality information (Product Data)
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grades and certificates (general guidance)
For screening library compounds, typical documentation includes identity (NMR/HRMS), purity by HPLC/UPLC (often ≥95% for screening-grade), and water/volatile content by Karl Fischer/GC as applicable. Verify actual values on the CoA.
If labeled as “screening” or “library” grade, UV background and trace impurities may be higher than analytical reference standards; assess suitability for sensitive assays accordingly.
If a particular salt form is supplied, the stated purity may be on an anhydrous or as-received basis—check basis of assay.
Practical QC recommendations
Perform incoming verification (UPLC-UV/ELSD, HRMS) before critical studies.
Confirm lot-to-lot reproducibility for SAR or HTS workflows.
If you require tighter specifications (e.g., ≤0.5% unknown impurities, metal limits, residual solvents), contact us for current CoA or a custom synthesis/upgrade.
UV cutoff, residual peroxide, specific trace metals
Not specified for this item; refer to CoA/Spec Sheet.
All claims about grade/purity should be based on the item’s CoA/Spec Sheet for the specific lot shipped.
Reaction and Applications
This product is positioned as a small-molecule library compound for research use. No specific synthetic or application notes are provided in the Product Data.
Manufacturer applications (verbatim): Not provided beyond listing; thus, no item-specific claims can be made.
General research applications for library compounds (general guidance)
High-throughput screening (HTS) and fragment/lead discovery: Preparation of DMSO stocks for biochemical or cell-based assay cascades.
Mechanistic probes in pathway studies: Use contingent on verified identity/purity and absence of assay-interfering properties (PAINS/aggregators). Perform orthogonal confirmation.
Analytical method development: Retention behavior on RP-HPLC, stability indicating LC, and photostability testing under assay conditions.
Practical tips
Prepare a validated reference stock (e.g., 10 mM in DMSO), record exact concentration by weight-in and confirm by UV or quantitative NMR where feasible.
Assess redox/photostability and adsorption losses (e.g., to polypropylene vs glass) for low-concentration assays.
If using in biochemical assays, include controls for solvent tolerance and potential fluorescence/absorbance interference.
Synthetic applications
Not specified for this item; without structural information, no reaction-specific roles (e.g., coupling partner, protecting group behavior) can be asserted.
All experimental use should be justified by confirming structure and purity for the supplied lot.
Reaction Conditions
No reaction conditions specific to this item are provided. Without knowledge of functional groups or reactivity, prescriptive conditions would be speculative.
General guidance (if using as a substrate/intermediate once structure is known)
Solvent: Choose based on solubility and functional group compatibility (e.g., toluene/THF for organometallics; acetonitrile/DMF for polar substitutions; ethanol for greener choices where feasible).
Temperature: Begin with ambient screens; escalate cautiously while monitoring by TLC/LC–MS. Avoid prolonged heating if stability is unknown.
Catalysts/additives: Select per transformation class (e.g., Pd for cross-coupling, EDCI/HOBt or HATU for amidation, NaBH4 or hydrosilanes for reductions) only after confirming the presence of compatible handles.
Atmosphere: Use inert gas (N2/Ar) for air/moisture-sensitive operations until stability is established.
Expected yields and times (literature/general)
Not applicable without a defined reaction class and structure. Establish via small-scale scouting with orthogonal analytics.
Refer to structure-specific literature (tied to CAS 78833-03-1) before committing to scale or sensitive conditions.
Safety and Handling
Safety information specific to this item has not been provided; therefore, apply conservative laboratory safety practices and consult the SDS upon receipt.
Item-specific hazard data (Product Data)
Signal word: Not specified for this item; refer to SDS.
H-statements: Not specified for this item; refer to SDS.
GHS classification: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (general guidance)
PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to control inhalation exposure.
Avoid ingestion, inhalation of dust/vapors, and skin/eye contact. Wash hands thoroughly after handling.
Storage incompatibilities: Until specific reactivity is known, segregate from strong oxidizers, strong acids/bases, and reactive reducing agents. Keep container tightly closed.
Spill/accident response: Contain solids with inert absorbent, avoid aerosolization, collect in sealable waste container. Rinse affected surfaces after cleanup.
First-aid overview: If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse with water for several minutes; if swallowed—rinse mouth. Seek medical attention if symptoms occur. Defer to SDS for item-specific measures.
Waste disposal
Dispose of in accordance with institutional hazardous waste procedures and local regulations. Do not release to drain without assessment.
Always defer to the product’s SDS and institutional EHS guidance for authoritative safety information.
Solvent Selection
Because structure and solubility data are not specified for this item, solvent selection should be determined empirically to suit your workflow.
General solvent strategy for small-molecule library compounds (general guidance)
Primary stock solvents: DMSO (anhydrous) is most universal; DMF or NMP can be alternatives for poorly soluble entities. For less polar compounds, EtOH, MeOH, or acetonitrile may suffice.
Aqueous work: If the compound ionizes, buffering near ionizable pKa can improve solubility. Use co-solvent systems (e.g., 1–5% DMSO or EtOH) to aid dissolution upon aqueous dilution.
Avoid precipitation on dilution: Add compound stock slowly to vigorously stirred aqueous phase; include surfactant (e.g., 0.01–0.1% Tween-80) where compatible with assays.
Polarity/miscibility notes (general)
Without structural data, assume unknown polarity. Start with a tiered screen: water/PBS, MeOH, EtOH, acetonitrile, isopropanol, DMSO, DMF. Assess visually and by UV/LC peak area.
Analytical compatibility
For LC–MS, acetonitrile/water with 0.1% formic acid (positive mode) or 5–10 mM ammonium acetate (negative mode) are commonly compatible; verify compound ionization.
Comparison to alternatives
If high-throughput screening demands low UV background, prefer LC–MS-grade DMSO and acetonitrile. For greener profiles, consider ethanol or water-co-solvent systems when solubility allows.
Finalize solvent choice after confirming stability (no decomposition by LC) over your intended time/temperature.
Storage and Reconstitution
Item-specific storage and shipping (Product Data)
Storage conditions: Store at -20°C.
Shipped in: Ice chest + ice pads.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General storage guidance (small-molecule solids/solutions)
Solid: Keep container tightly closed under dry, inert atmosphere if feasible (desiccant recommended). Protect from light until photostability is known.
Solutions: For DMSO or organic stocks, store at -20°C in amber vials. Minimize freeze–thaw cycles by aliquoting into single-use portions. Avoid aqueous storage unless stability is demonstrated.
Label vials with concentration, solvent, date, and lot. Document any observed changes (color, precipitation) over time.
Reconstitution (general procedure)
Allow vial to equilibrate to room temperature before opening to avoid condensation.
Prepare a concentrated stock (e.g., 10 mM) in a suitable solvent (commonly anhydrous DMSO). Vortex/sonicate briefly to fully dissolve. If structure indicates acid/base functionality, adjust pH only after verifying stability.
Filter if necessary through a compatible membrane (PTFE for organics) and verify concentration analytically when required.
Stability notes
Long-term stability, hygroscopicity, and light sensitivity: Not specified for this item; refer to CoA/Spec Sheet. Perform a small stability study under intended storage/usage conditions if critical to your application.
For authoritative guidance, consult the lot-specific CoA and SDS. Research use only.
Structure and Identity
Brief overview: This listing is for a small-molecule library compound sold under the name Pentisomide. Item-specific structural identifiers are largely not provided in the Product Data.
Item-specific identifiers (Product Data)
CAS: 78833-03-1
CID: 65847
InChIKey: 470597 (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 description
Functional groups, ring systems, and stereochemistry: Not specified in the Product Data; refer to CoA/Spec Sheet.
Notes on identity confirmation (general guidance)
For definitive confirmation, request or consult: full InChI/InChIKey, exact mass, HRMS, and 1H/13C NMR data.
Cross-reference CAS and CID with trusted databases (e.g., NIST, PubChem) as part of incoming QC.
Traceability
SKU: P339998
Product name: Pentisomide
Category: 小分子和化合物库 (small molecules and compound library)
All structure-specific assertions beyond the above should be verified against the item’s Certificate of Analysis (CoA) or specification sheet.
Synthetic Utility
Item-specific functional groups and reactivity are not provided in the Product Data; therefore, no definitive synthetic roles can be assigned for this compound.
Without structural information
We cannot characterize it as a building block (e.g., halide, boronate, amine), reagent (e.g., oxidant, base), or protecting group component.
General utility of library compounds (general guidance)
If the structure becomes available and contains common handles (e.g., aryl halides, carboxylic acids, amines), typical transformations may include cross-coupling (Suzuki–Miyaura, Buchwald–Hartwig), amidation/esterification, or reductive amination for analog generation.
For SAR expansion, consider late-stage diversification tactics (C–H functionalization, photoredox-mediated substitutions) consistent with the compound’s stability.
Analytical and stability considerations
Prior to any derivatization, confirm identity/purity and assess chemical stability under planned conditions (acid/base, redox, light, heat). Develop an LC method capable of resolving likely degradants.
Consult the CoA/Spec Sheet or request structure to plan synthetic modifications rationally.
Target Specificity
No antibody or biological macromolecule content is associated with this item, and no target data are provided.
Item-specific data (Product Data)
Target/epitope, species reactivity, clone/isotype: Not applicable to this small-molecule listing.
This section does not typically apply to small molecules. If biological target information becomes available from peer-reviewed sources mapped to this exact CAS, it should be validated independently before use.
Häufig gestellte Fragen
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 78833-03-1, the molecular formula is C19H33N3O, and the molecular weight is 319.48 g/mol. InChIKey ZZOZYGHXNQPIPS-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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