This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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:
Proprietà chimiche e fisiche
Peso molecolare
245.320 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
245.163 Da
Monoisotopic Mass
245.163 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
281.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Calcolatori di soluzioni
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Recensioni
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Application Protocols
No validated, item-specific application protocols are provided in the Product Data.
General recommendations for small-molecule handling in discovery workflows:
Prepare a primary stock in dry DMSO (e.g., 10–50 mM) once solubility is verified; store aliquots at −20 °C to minimize freeze–thaw.
For biochemical/cellular assays, dilute into buffer/media ensuring final DMSO ≤0.1–1% v/v as required by assay tolerance; visually inspect for precipitation.
For analytical characterization, provide 1H/13C NMR (appropriate deuterated solvent determined by solubility), LC–MS method (gradient and ionization mode), and HPLC purity by area%.
If intended for synthesis, run micro-scale trials to define solvent/base/catalyst before committing material.
Please consult the CoA/Spec Sheet for any future updates on validated applications.
Biological Roles
The biological functions or pathway roles cannot be described without the compound’s confirmed identity.
General considerations for research compounds used in biological contexts (for research use only):
Verify purity and identity rigorously (LC–MS, NMR) before cell or biochemical assays.
Prepare DMSO stock solutions with sterile filtration (0.22 μm) if appropriate; check for precipitation on dilution into buffers or media.
Assess intrinsic fluorescence/UV absorbance if the compound will be used in binding or reporter assays to avoid assay interference.
Conduct preliminary stability studies in the intended matrix (buffer, serum, cell media) over experimental time frames, monitoring for hydrolysis, oxidation, or adsorption.
Evaluate potential aggregation (e.g., by DLS or detergent-sensitive activity shifts) to avoid colloidal false positives in screens.
No clinical or therapeutic claims are made. Any putative biological role must be derived from peer-reviewed literature once the compound identity is confirmed.
Buffer Applications
This section is not typically applicable without knowing whether the compound functions as a buffering agent (defined pKa, zwitterion, or polyprotic acid/base). The Product Data provide no acid–base constants or functional groups.
Guidance if buffer use is contemplated after identity confirmation:
Determine pKa values (literature or potentiometric titration). Effective buffering occurs within ±1 pH unit of a pKa.
Assess ionic strength and counterion effects; ensure compatibility with downstream assays (enzymes, metal cofactors, spectroscopy).
Evaluate temperature dependence (ΔpKa/ΔT) if operating away from ambient conditions.
Until the structure and pKa are known, do not assign or rely on buffer capacity for this material.
Green Alternatives
Compound-specific greenness assessment depends on structural class and solvent/auxiliary needs, which are not provided. Nonetheless, planning greener workflows around an unknown or new compound can proceed as follows:
Prefer greener solvents first where compatible: water, EtOH (bio-based), i-PrOAc, EtOAc, MeTHF, CPME over chlorinated hydrocarbons. Verify solubility and stability.
Minimize protecting groups and redox steps until necessary; use catalytic vs stoichiometric reagents when possible.
Apply aqueous micellar catalysis or solvent minimization for robust transformations, if the compound tolerates surfactants and water.
Energy use: favor ambient temperature and flow chemistry for exotherm control and reduced solvent volumes.
Illustrative solvent comparison (general, not item-specific):
DCM/chloroform: excellent polarity control but higher EHS burden; consider EtOAc/MeTHF/CPME as alternatives.
DMF/NMP: powerful polar aprotics with regulatory concerns; alternatives include MeCN, propylene carbonate, DMSO (with disposal planning), or green amide solvents (e.g., Cyrene) when compatible.
Always confirm no loss in yield/selectivity and ensure product stability in the chosen greener medium.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation guidance is provided for this item.
General, non-clinical considerations for materials that may be explored in formulation research (for research use only):
If the compound is an API candidate or intermediate, ensure GMP-incompatible reagents/solvents are excluded early; document impurity profiles.
For excipient-like exploration, confirm GRAS or pharmacopeial monograph status independently—none is claimed here.
Investigate solid-state behavior (polymorphs, hydrates/solvates) and thermal properties (DSC/TGA) to guide stability and processing.
Solubility enhancement strategies (if needed) include salt formation (for ionizable compounds), co-solvents, cyclodextrin inclusion, amorphous dispersions, or lipid-based systems—only after compatibility is verified.
No therapeutic or clinical claims are made. This product is supplied strictly for laboratory research.
Physical Properties
Item-specific physical constants were not supplied. Do not treat any values below as specifications.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (literature): Not available without confirmed structure; consult CoA or primary databases.
Boiling point (literature): Not available without confirmed structure; consult CoA or primary databases.
Density (literature): Not available without confirmed structure.
Solubility: Not specified for this item; refer to CoA/Spec Sheet. Determine experimentally (small-scale) once identity is verified.
LogP/logD, pKa, refractive index (literature/computed): Not available without confirmed structure; consult cheminformatics tools once SMILES is known.
Vapor pressure, flash point: Not specified for this item.
Practical guidance when properties are unknown:
Start with micro-scale solubility screens in a solvent panel (water, MeOH, EtOH, MeCN, DMSO, DMF, acetone, EtOAc, toluene, hexanes) at room temperature, then with mild warming.
If planning chromatographic purification, test TLC in multiple eluents (hexanes/EtOAc, DCM/MeOH, toluene/EtOAc) to gauge polarity and tailing.
For thermolabile candidates, maintain ≤25–40°C during operations until melting/boiling behavior is confirmed.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet for assay, impurity profile, residual solvents, and analytical methods.
Interpretation and guidance:
In the absence of a declared grade (e.g., AR, ACS, HPLC, anhydrous, bioUltra), assume research grade suitable for general synthetic or exploratory research only. Validate suitability for critical applications by checking UV baseline (for chromatographic use), residual water (Karl Fischer), and metal content (ICP) as needed.
If anhydrous performance is required, confirm moisture content and packaging (e.g., septum bottles, molecular sieves) on the CoA. Do not presume ppm-level water or inhibitor content.
For structure-sensitive applications (e.g., medicinal chemistry SAR), request NMR, LC–MS, and purity by area% details from the CoA; verify identity via independent analysis upon receipt.
Stabilizers/inhibitors:
Not specified for this item; refer to CoA/Spec Sheet. If inhibitor-stabilized, understand implications for polymerization/cross-coupling or for downstream oxidation/reduction steps.
Reaction and Applications
Manufacturer Applications: Not provided in the Product Data. Without a confirmed structure, we cannot cite named reactions or highly specific transformations for this item.
General guidance for leveraging a newly acquired research chemical of unknown reactivity:
Establish identity and purity first (1H/13C NMR, HRMS/LC–MS, IR). If chirality is possible, evaluate optical rotation or chiral HPLC.
Run small-scale stability tests against air, moisture, light, and heat. Assess hydrolytic stability by stirring in buffered aqueous media across pH 2–10.
Map functional group reactivity via test reactions: mild oxidation (e.g., mCPBA for alkenes/sulfides), mild reduction (NaBH4 for aldehydes/ketones), nucleophilicity/electrophilicity probes, or derivatization for structure confirmation.
If material is a potential building block, attempt standard coupling conditions on 5–20 mg scale (amide coupling, SNAr, Suzuki/Heck if aryl halides/boronates are present) after confirming groups.
For biological screening workflows, prepare DMSO stocks, confirm solubility upon aqueous dilution, and check photostability and adsorption to plastics.
All specific reaction classes (Grignard, cross-coupling, cycloadditions, etc.) require verified functional groups from the CoA/structure.
Reaction Conditions
No item-specific reaction condition guidance can be provided without structural confirmation.
General benchmarking approach on 5–20 mg scale once functional groups are known:
Couplings (amide): HATU or EDCI with DIPEA in DMF/MeCN/DCM, 0–25 °C to RT, 1–16 h.
Cross-couplings (if aryl/vinyl halide/boronate present): Pd(PPh3)4 or Pd-PEPPSI with bases (K2CO3, Cs2CO3), solvents (toluene/dioxane/MeCN/MeOH/water), 40–100 °C, 1–24 h.
Reductions: NaBH4 (MeOH/EtOH, 0–25 °C) for carbonyls; catalytic hydrogenation (H2, Pd/C) for unsaturations or nitro groups with careful safety controls.
Oxidations: mCPBA for epoxidations/sulfoxidations (DCM, 0–25 °C); TEMPO/bleach or Dess–Martin for alcohol→carbonyl.
Protecting group manipulations: standard acid/base labile groups with attention to stability of the core scaffold.
Always pilot with analytical monitoring (TLC/LC–MS), and confirm no decomposition under chosen temperatures/solvents before scale-up.
Safety and Handling
Authoritative data must come from the product’s SDS. The Product Data do not list GHS details for this item.
Signal Word (GHS): Not specified for this item; refer to SDS.
Hazard Statements (H-codes): Not specified for this item; refer to SDS.
Pictograms / Classification: Not specified for this item; refer to SDS.
General laboratory precautions for unknown/uncertain hazard profiles:
Use a chemical fume hood; avoid inhalation and skin/eye contact.
Wear appropriate PPE: lab coat, safety glasses or splash goggles, and chemical-resistant gloves (start with nitrile; adjust based on solvent/compound compatibility).
Avoid incompatible reagents until functional groups are known; common incompatibilities include strong oxidizers/reducers, strong acids/bases, and reactive metals.
If volatility is unknown, handle in closed vessels and minimize open transfers; consider crimp-sealed vials or septum techniques.
For potential dust-formers, avoid aerosolization; use antistatic measures and gentle handling.
First aid (overview—consult SDS):
Skin/eye contact: Immediate decontamination with water for ≥15 minutes; remove contaminated clothing.
Inhalation: Move to fresh air; seek medical evaluation.
Ingestion: Rinse mouth; do not induce vomiting; obtain medical attention.
Waste: Collect as organic chemical waste pending hazard classification; segregate halogenated vs non-halogenated if applicable.
Solvent Selection
Because the compound identity and polarity are not provided, a compound-specific solvent recommendation cannot be made.
Practical strategy for unknown or new small molecules:
Perform a micro-solubility screen (1–2 mg in 0.5 mL) across a polarity gradient: hexanes, cyclohexane, toluene, DCM, chloroform, EtOAc, acetone, MeCN, MeOH, EtOH, i-PrOH, water, DMF, DMSO. Agitate at RT, then 40 °C if needed.
For stock solutions in screening assays, DMSO (analytical grade) is often a universal first choice; confirm stability over time and upon dilution into aqueous buffers (watch for precipitation).
For moisture- or oxygen-sensitive compounds, prefer rigorously dried/degassed solvents and use septum transfers under inert atmosphere.
Chromatography planning: Develop TLC in two orthogonal systems (e.g., hexanes/EtOAc and DCM/MeOH). If severe tailing is observed, consider 0.1–1% TEA in eluent for basic compounds or 0.1% HOAc for acidic compounds.
Comparison note:
Protic vs aprotic solvents significantly influence ionization and reactivity. Select based on intended transformation after confirming the compound’s acid/base behavior from CoA or preliminary titration.
Storage and Reconstitution
Storage Conditions (as provided): Store at −20 °C.
Shipped In: Ice chest + ice pads.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution: Not specified for this item; select solvent based on solubility testing (see Solvent Selection). Common first-line solvents for small molecules include DMSO, DMF, MeOH, or MeCN. Filter sterilize (0.22 μm) if solutions are intended for biological assays.
Good practices:
Upon receipt, allow the sealed container to equilibrate to room temperature before opening to prevent condensation ingress. If supplied under inert gas, maintain a dry atmosphere during opening.
Aliquot solids or solutions to minimize freeze–thaw cycles; label aliquots with concentration, solvent, and date.
Protect from light if chromophores are suspected (amber vials/foil wrap) until photostability is known.
Moisture/air sensitivity is unknown; consider storing in a desiccator or under inert gas until confirmed otherwise.
Stability/expiry: Not specified for this item; refer to CoA/Spec Sheet and monitor by periodic analytical checks (HPLC/LC–MS/NMR) for long-term studies.
Structure and Identity
Brief overview: Key structure identifiers for this catalog item are incomplete in the Product Data. Item-specific molecular structure data are required to give definitive features.
InChIKey: 160333 (as provided; note: typical InChIKeys are 27 characters – please 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 (general note):
Because no structure (SMILES/InChI) or formula is provided, we cannot describe functional groups, ring systems, or stereochemistry for this specific item.
If you have the CoA or an authenticated database entry (e.g., PubChem for CID 15655826; CAS Registry), please confirm the definitive structure and stereochemical descriptors (E/Z, R/S) prior to experimental use.
2D structure description:
Not provided in the Product Data. Once SMILES/InChI is available, a concise description of key moieties (heteroatoms, aromatic/heteroaromatic rings, aliphatic chains, charged centers) can be supplied.
Synthetic Utility
Specific synthetic roles (e.g., nucleophile/electrophile behavior, coupling handles, protecting-group functions) cannot be assigned without the confirmed structure.
General strategy when onboarding an unknown or newly cataloged building block:
Analyze by spectroscopic methods to identify functional groups (IR: carbonyls, nitriles, OH/NH; NMR: diagnostic shifts; MS: exact mass, isotopic patterns for halogens/heteroatoms).
If halogens or boronates are present, cross-coupling (Suzuki, Buchwald–Hartwig, Sonogashira) may be feasible; if carboxylic acids/amines are present, explore amide bond formation under EDCI/HATU/DIC protocols.
For alcohols/phenols, consider esterification/etherification; for aldehydes/ketones, consider reductive amination, Wittig/olifination, or acetal protection.
Map potential chemoselectivity challenges early with micro-scale reactions and orthogonal protecting groups if needed.
Retrosynthetic value depends entirely on the functional groups identified from CoA or literature for CAS 24164-06-5. Please verify structure to plan synthetic routes confidently.
Target Specificity
Not applicable. This product is not supplied as a biological macromolecule or antibody, and no target/epitope information is provided in the Product Data. Without a confirmed chemical identity, no specific molecular targets can be claimed or inferred.
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