This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
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
Molekulargewicht
315.400 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
5
Exact Mass
315.006 Da
Monoisotopic Mass
315.006 Da
Topological Polar Surface Area
142.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
388.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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 or protocols are provided for this item in the Product Data.
General guidance for small-molecule use in assays
Stock preparation: Dissolve in dry DMSO to 10–50 mM; vortex, sonicate, and warm gently if needed. Filter through 0.22 µm PTFE for particulate-sensitive assays.
Serial dilution: Use polypropylene plates/tubes; pre-wet tips to minimize adsorption. Maintain consistent DMSO percentage across wells.
Assay addition: Add compound last to minimize precipitation; mix thoroughly. Visually inspect for haze/precipitate.
Controls: Include vehicle controls, positive controls (if known for the pathway), and negative controls. Run duplicates/triplicates.
Data integrity: Record exact lot/SKU, solution age, and storage conditions with results for reproducibility.
Biological Roles
Item-specific biological function is not provided in the Product Data. No medical or clinical claims are made. For research use only.
Potential research contexts (general for library compounds)
Target identification and validation via biochemical/biophysical assays (enzyme inhibition/activation screens, binding assays such as SPR/DSF/ITC).
Cell-based phenotypic screens to profile effects on signaling pathways, reporter readouts, or cell morphology; follow with hit deconvolution.
ADME profiling: in vitro microsomal stability, plasma protein binding, permeability (PAMPA/Caco-2), and solubility determinations to contextualize screening data.
Mechanistic annotations
If public databases (e.g., PubChem CID 65837) list putative targets or pathways, treat as preliminary until reproduced under your lab conditions and confirmed with authenticated material from this lot.
Good practices
Confirm identity/purity prior to any biological study.
Use dose–response curves with appropriate controls and orthogonal assays to mitigate assay interference or aggregation artifacts.
Buffer Applications
This item is a small-molecule library compound and is not itself a buffering agent. Therefore, buffer formulation guidance is not typically applicable.
Practical notes for using this compound in buffered systems (general)
Choose buffers that maintain target assay pH and do not chemically react with the compound based on its functional groups (verify from structure). Good’s buffers (HEPES, MOPS, PIPES) are commonly used for biochemical assays due to minimal metal binding and temperature-dependent pKa stability.
Keep final organic co-solvent content low (≤0.5–1% DMSO or ≤2% EtOH, typical) to avoid altering buffer capacity and biological readouts.
Filter sterilize (0.22 µm) buffers used for cell-based assays; verify compound stability in the chosen buffer over the assay timeframe.
Green Alternatives
Green chemistry considerations for handling a small-molecule library compound when preparing solutions or performing any derivatization steps:
Prefer greener solvents when compatible with solubility and stability: ethanol, isopropanol, ethyl acetate, 2-MeTHF, propylene carbonate.
Minimize DMF/NMP use due to reproductive toxicity concerns; if required, implement closed handling and solvent recovery.
Implement microscale operations and high-throughput evaporation to reduce solvent volumes.
Illustrative comparison (general)
DMSO vs propylene carbonate: DMSO is widely compatible with biological assays but has high COD in waste streams; propylene carbonate is a low-toxicity, high-boiling alternative for some neutral organics (check solubility first).
ACN vs EtOH/H2O: Acetonitrile offers sharper LC peaks but is petrochemical-derived; EtOH/H2O mixtures can be greener for sample prep if detection allows.
Waste and EHS
Segregate halogenated from non-halogenated waste; avoid chlorinated solvents unless absolutely required by the analytical method.
Evaluate energy intensity: room-temperature operations and ambient-pressure workups are preferable where feasible.
Pharmaceutical Uses
No excipient or pharmacopeial status is provided in the Product Data for this item. No therapeutic uses are claimed or implied. For research use only.
Research/manufacturing context (general)
As a screening compound, it may be incorporated into discovery workflows such as hit identification, SAR, and pre-formulation studies to evaluate solubility, stability, and compatibility with common vehicles.
If formulation studies are pursued, typical research vehicles include aqueous buffers with minimal DMSO, or lipid/surfactant systems (e.g., PEG/PG/Tween) for poorly soluble compounds—only after confirming the compound’s chemical stability under those conditions.
Any scale-up or GMP-related use would require dedicated qualification, full impurity profiling, and verification against pharmacopeial or internal specifications—not covered by this research-only product.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Key properties (not provided in Product Data)
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 profile: Not specified for this item; plan a micro‑solubility screen (see below).
LogP/logD, pKa: Not specified for this item; consult literature or compute prior to method development.
Practical guidance for unknowns
Perform a tiered solubility screen (100 mM down to 0.1 mM) in DMSO, DMF, MeOH, EtOH, acetonitrile, water (pH 2–10 buffers), and buffered saline to identify workable vehicles for assay stock solutions.
For LC–MS, begin with 5–95% acetonitrile/water (+0.1% formic acid) to gauge retention and ionization; adjust pH/organic as needed.
Thermal behavior: run a quick DSC/TGA if formulation stability is critical or if you intend to heat during synthesis/processing.
Note: Where precise numerical values are required for regulatory documentation or method validation, defer to the item’s CoA/Spec Sheet and SDS.
Quality and Grades
Item-specific quality
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grades (general guidance)
Screening/library grade: Typically intended for discovery biology/chemistry where ultra-trace impurities are not limiting; purity often reported by HPLC/LC–MS (area %) and NMR.
Analytical grade: Tight controls on inorganic/organic impurities; suitable for quantitative analytical use and reference standards.
HPLC grade solvent compatibility (for dissolved stocks): Low UV background and particulate control to protect columns and detectors.
Recommended quality verifications for this item
Request the CoA for batch-specific purity, analytical method (HPLC/LC–MS), and residual solvents.
If sensitive assays are planned (e.g., biophysical binding), consider additional in-house QC: orthogonal purity by qNMR, water content by Karl Fischer, and LC–MS spectrum to confirm single-ionic species.
If the compound is chiral, ask for enantiomeric excess (ee) data or perform chiral analysis.
Stabilizers/additives
None specified for this item; refer to CoA/Spec Sheet for any stabilizers or salt forms that may affect solubility and storage.
Reaction and Applications
Manufacturer application text: Not specified in Product Data.
Role in research workflows (general for small-molecule libraries)
Screening compound: Suitable for use in target-based or phenotypic screening, chemical probe development, and structure–activity relationship (SAR) exploration.
Analytical reference: Can serve as an LC–MS or HPLC retention/response reference once identity and purity are verified.
If used synthetically (contingent on structure)
Without confirmed functional groups, no specific reaction class can be recommended. After structure verification, map reactive handles (e.g., halides, nitriles, acids, amines, alcohols, thioethers) to appropriate transformations (amidation, cross-coupling, nucleophilic substitutions, oxidations/reductions).
For moisture/air-sensitive motifs (e.g., boronic acids, aldehydes), adopt inert atmosphere and anhydrous solvents.
Practical tips
Always confirm purity and identity before biological testing to avoid false positives/negatives.
Maintain a master sample inventory with exact batch/lot to preserve data traceability across assays.
Reaction Conditions
No reaction conditions are specified for this product. If you plan to derivatize or use the compound as a building block, establish conditions based on its verified functional groups.
General condition heuristics by functionality (literature guidance)
Amide couplings: HATU/EDC(i)/PyBOP with DIPEA in DMF/MeCN; 0–25°C; monitor for O→N acyl transfer if hydroxylamines present.
Suzuki–Miyaura: Pd(PPh3)4 or Pd-PEPPSI, base (K2CO3/K3PO4), dioxane/H2O or MeOH/H2O, 40–90°C; degas thoroughly.
Reductions: NaBH4 (protic solvents) for carbonyls; catalytic hydrogenation (Pd/C) for nitro/alkenes; monitor for over-reduction.
Oxidations: mCPBA for sulfides/alkenes (0–25°C); Dess–Martin/Swern for alcohols to carbonyls (−78 to 0°C) if acid-sensitive motifs are present.
Workup/purification
Favor greener solvent systems where possible; use reversed-phase flash/prep LC for polar products; normal-phase silica for nonpolar compounds with attention to acid/base modifiers to suppress tailing.
Safety and Handling
GHS information (item-specific)
Signal Word: Not specified for this item; refer to SDS.
Hazard Statements (H-codes): Not specified for this item; refer to SDS.
GHS Classification/Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions
Handle in a chemical fume hood, avoid inhalation/ingestion/skin contact. Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves; upgrade PPE if dusts/aerosols may form.
Skin/eye contact: Rinse with water for ≥15 min; remove contaminated clothing; seek medical attention as needed.
Inhalation: Move to fresh air; provide oxygen if trained; seek medical attention if symptoms persist.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel; seek medical attention.
Handling notes for small-molecule libraries
Minimize freeze–thaw cycles of DMSO solutions; aliquot stocks.
If hygroscopicity or oxidizability is suspected, purge headspace with inert gas after opening and cap tightly.
Definitive safety information resides in the product SDS. Always review the SDS before first use.
Solvent Selection
Item-specific solubility is not provided. Use a rational screening cascade:
Start with DMSO (typically the most forgiving vehicle for small molecules); prepare a 10–50 mM stock. If insoluble, warm gently (≤40–45°C) and sonicate.
Secondary options: DMF, NMP, acetonitrile, ethanol, methanol. For aqueous work, use co-solvents or pH adjustment if ionizable groups are present (verify from structure on CoA/literature).
Practical selection criteria
Biological assays: Prefer DMSO stocks diluted into buffered aqueous media; keep final DMSO ≤0.5–1% v/v to limit assay interference.
Preparative handling: Choose solvents that align with downstream purification (e.g., MeOH/CH3CN for reversed-phase workup).
Stability: If the compound contains hydrolytically labile motifs (esters, lactams, anhydrides; confirm from structure), avoid prolonged exposure to strong acid/base aqueous media.
Comparison notes (general)
DMSO vs DMF: DMSO offers better biological compatibility; DMF has lower viscosity but higher volatility/toxicity concerns.
MeOH/EtOH: Good for rapid screening, but watch UV cutoffs for analytics.
Aqueous buffers: Only after confirming ionization behavior; consider Good’s buffers to maintain pH stability.
Storage and Reconstitution
Storage conditions (item-specific)
Storage: Room temperature (per Product Data). Protect from excessive heat, moisture, and light. Keep tightly closed in the original container.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Stability considerations (general)
Until structure-specific sensitivities are known, store in a dry, inert atmosphere (desiccant; optional argon/nitrogen headspace) and avoid prolonged exposure to ambient humidity.
Reconstitution guidance (general)
Prepare concentrated stocks in dry DMSO (typical 10–50 mM). If DMSO is unsuitable, try DMF, acetonitrile, ethanol, or methanol; confirm chemical stability by LC–MS after 24–48 h at room temperature and 4°C.
For aqueous use, dilute DMSO stocks into buffer immediately before assays; maintain final DMSO at ≤0.5–1% v/v unless assay tolerates higher.
Aliquot solutions to minimize freeze–thaw; store aliquots at −20°C to −80°C as appropriate for solution stability (verify experimentally).
Labeling and documentation
Record preparation date, solvent, concentration, and lot number on all aliquots. Consult the CoA/SDS for any additional, item-specific storage instructions.
Research Use Note: For research use only.
Structure and Identity
Item-specific identifiers (from Product Data)
CAS: 94149-41-4
PubChem CID: 65837
InChIKey: 221683 (as provided; note that standard InChIKeys are typically 27 characters—verify on the CoA/SDS)
Product Name: Midesteine
SKU: M667933
Structural descriptors
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.
InChI: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general guidance)
The definitive 2D/3D structure should be taken from the CoA or authoritative databases using the CAS or CID above.
If you are building method files (LC–MS, NMR), retrieve exact atom connectivity, ionization state, and stereochemistry from the CoA/SDF before acquisition.
Practical identity checks
Suggested orthogonal identity tests: 1H/13C NMR in an aprotic solvent, HRMS (ESI±), and LC–MS single-peak assay with authentic retention time.
If chirality is present per reference data, confirm by chiral HPLC or optical rotation per literature method.
Synthetic Utility
Item-specific functional groups are not provided; thus, detailed synthetic roles cannot be assigned without consulting the CoA/structure file.
General strategic guidance once structure is confirmed
Identify transformable handles (e.g., aryl halides for cross-coupling; carboxylic acids/esters for amide formation/transesterification; amines/alcohols for protection–deprotection and alkylation; nitriles/aldehydes/ketones for condensations and reductions; sulfur functionalities for oxidations or coupling).
Map out orthogonal protection strategies if multiple nucleophiles/electrophiles are present.
Consider late-stage diversification (C–H functionalization, Minisci, photoredox) if the scaffold tolerates such conditions, to generate analog libraries rapidly.
Analytical support
Track reactions by LC–MS with matched UV channels; confirm structures via 2D NMR (HSQC/HMBC/NOESY) when regio-/stereochemistry is relevant.
For sulfur- or nitrogen-rich motifs, evaluate potential adduct formation in ESI-MS and use appropriate modifiers (ammonium acetate/formate) to stabilize signals.
Target Specificity
No target, enzyme, receptor, or pathway specificity is provided for this item in the Product Data. As a research-use small molecule, any biological target annotations should be sourced from peer-reviewed literature or reputable databases and validated in-house with this specific lot.
Best practices
Use multiple orthogonal readouts (biochemical potency, biophysical binding, cellular efficacy) to confirm on-target activity.
Include counterscreens to detect assay interference (redox cycling, aggregation, PAINS motifs) if relevant to the scaffold.
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