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Application Protocols
No manufacturer-validated application protocols are provided for this item.
General laboratory usage notes (contextual, non-item-specific):
Solution preparation: Dissolve the acid in a suitable dry organic solvent (e.g., DCM, DMF, MeCN, EtOH) or in DMSO for stock solutions used in screening. Adjust concentration to task (10–100 mM common for discovery stocks). Filter through 0.2 µm PTFE if particulate is present.
Handling in moisture-sensitive steps: Pre-dry the acid (e.g., 40–60°C under vacuum or overnight over 3 Å molecular sieves) before activation to anhydrides/chlorides.
Workup and purification: Exploit acid/base toggling for extraction; silica gel chromatography using gradients of hexanes/EtOAc or DCM/MeOH can separate unreacted acid from esters/amides; consider adding 0.1–1% acetic acid to suppress tailing.
If you require task-specific protocols (e.g., coupling to a particular amine, esterification with a sterically hindered alcohol, or decarboxylative cross-coupling), contact Technical Support with your target substrate details for tailored guidance.
Biological Roles
Item-specific biological function or pathway roles are not provided for Acoric acid. No claims are made here about physiological activity or therapeutic relevance. The following points are general, literature-based context for small-molecule carboxylic acids and should not be interpreted as properties of this specific item without supporting data:
Carboxylic acids in biology: The –CO2H functional group is ubiquitous in metabolites (fatty acids, amino acids, TCA intermediates). Ionization state (pH-dependent) governs membrane transport, protein binding, and enzyme recognition.
Plant-derived acids: Many plant metabolites bearing carboxylic acids serve as biosynthetic precursors, storage forms, or defense chemicals; structural features (chain length, unsaturation, aromaticity) determine biochemical interactions. The exact role for “Acoric acid” (CAS 5956-06-9) is not specified in this product data.
Biophysical behavior: Carboxylates can form salts that alter solubility, aggregation, or partitioning—relevant for in vitro assays and formulation of test solutions.
Assay considerations: For biochemical screening, buffering and DMSO content can significantly influence apparent potency for acidic compounds due to pH-shift and nonspecific binding; include pH-matched controls and dilution schemes to maintain constant cosolvent levels.
For any use in biological experiments, ensure materials are of appropriate purity, verify identity analytically, and consult peer-reviewed literature for this exact CAS before designing assays. For research use only.
Buffer Applications
This product is a small-molecule carboxylic acid and is not a standard laboratory buffering agent. No validated buffer system is provided for this item.
General, literature-based guidance (context only):
pKa: Monocarboxylic acids typically exhibit pKa values near 4–5; effective buffering requires a conjugate base/acid pair and is optimal within ±1 pH unit of the pKa. The exact pKa for Acoric acid is not provided.
Practicality: Compared with canonical buffers (acetate, citrate, MES, HEPES), nonstandard acids may have limited solubility, poorer buffering capacity, and less well-characterized temperature dependence.
If a carboxylic-acid-based buffer is nevertheless desired, sodium/potassium salts can be prepared to improve aqueous solubility; prepare by neutralizing a measured fraction of the acid with NaOH/KOH to the target pH while monitoring ionic strength.
Recommendation:
Prefer established buffer systems (e.g., acetate for pH ~3.6–5.6, citrate for pH ~3–6.2) unless there is a compelling need to use this specific acid for mechanistic studies. Validate buffering capacity and stability empirically if attempting custom buffers.
Item-specific buffer data: Not specified for this item; refer to CoA/Spec Sheet if available.
Green Alternatives
Greener strategies focus on solvent selection, coupling chemistry, and waste minimization when working with carboxylic acids.
Greener solvent choices (literature guidance):
Replace chlorinated solvents (DCM) with ethyl acetate or 2-MeTHF for Steglich-type esterifications and extractions when solubility permits.
Use CPME or 2-MeTHF for Grignard-incompatible steps that still demand ether-like properties; they offer improved stability and better environmental profiles than THF in some settings.
Prefer alcohol solvents (EtOH, iPrOH) for Fischer esterifications; they can serve as both reagent and solvent, simplifying workup and solvent recovery.
Greener coupling strategies:
EDC·HCl with catalytic DMAP in aqueous-organic biphasic media can reduce reliance on hazardous reagents; byproducts (ureas) are water-soluble and easier to separate than DCC urea.
Enzymatic esterification/amidation (lipases) in green solvents or solvent-free conditions provides high selectivity at ambient temperature.
Use propylphosphonic anhydride (T3P) in EtOAc/2-MeTHF for amide formation; byproducts are low-toxicity and easy to remove compared to HATU/HOAt systems.
Comparison snapshot (contextual):
DCM vs EtOAc: Similar polarity; EtOAc is less hazardous and often recyclable.
DMF/DMSO vs MeCN/2-MeTHF: MeCN/2-MeTHF improve ease of removal and often lower EHS footprint; verify solubility.
Process considerations:
Telescoping steps (activation then coupling without isolation) reduces solvent and energy use.
Employ in-line drying and azeotropic water removal to minimize reagent excess.
Always validate that greener substitutions maintain yield, selectivity, and impurity control for your specific substrate.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or drug product application is specified for this item. The following are general, non-clinical considerations for carboxylic acids as materials in pharmaceutical research and manufacturing (literature context only):
Intermediate/building block: Carboxylic acids are versatile synthons for medicinal chemistry, enabling rapid preparation of amides, esters, ureas, and heterocycles. They are often used in hit-to-lead campaigns and matrix libraries.
Salt selection: Formation of sodium, potassium, tromethamine, or organic amine salts can modulate solubility, hygroscopicity, and crystallinity for preformulation studies. Polymorph and solvate screening may be required.
Prodrug strategies: Esterification can tune permeability and metabolic stability for exploratory in vitro/in vivo studies; hydrolysis kinetics must be characterized. No claims are made for this specific compound.
Analytical controls: For cGMP contexts, control of residual coupling reagents (e.g., HATU, DCC urea), genotoxic impurities, and solvents is essential; orthogonal assays (NMR, LC–MS, KF, ICP–MS) are typically employed.
Regulatory notes: In the absence of monographs or compendial listings, material would be considered research-use only and not for human or veterinary use. Lot-specific CoA and full characterization are required before any scale-up or GLP/GMP work.
Item-specific pharmaceutical/excipient uses: Not specified for this item; refer to CoA/Spec Sheet.
Physical Properties
Item-specific physical constants were not supplied for this catalog entry. Consult the CoA/Spec Sheet for definitive values.
Available item data:
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
General/literature guidance for monocarboxylic acids (context only):
State: Many medium-chain or substituted monocarboxylic acids are low-melting solids or high-boiling liquids with characteristic acidic odor.
Acidity: pKa for saturated monocarboxylic acids typically falls near 4–5 (literature, varies with substitution and conjugation).
Solubility: Carboxylic acids are moderately soluble in polar organic solvents (alcohols, acetone, ethyl acetate) and sparingly soluble in water as the free acid; solubility increases strongly in aqueous base via carboxylate formation.
Partitioning: Carboxylic acids often show increased logP with longer hydrocarbon chains or hydrophobic substituents; ionization state (pH-dependent) governs partitioning behavior.
Spectroscopy: Strong IR C=O stretch of the carboxylic acid near ~1700–1725 cm−1 (literature); broad O–H stretch ~2500–3300 cm−1. UV–vis absorption minimal unless conjugated; exact λmax depends on chromophores.
Boiling/melting points, density, refractive index, and UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Important: Do not treat literature ranges as specifications for this item.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Guidance on interpreting grade (general):
Research grade reagents are suitable for most synthetic and analytical workflows. When grades such as “HPLC,” “GC,” or “Analytical Reagent (AR)” are specified, these typically indicate tighter control of impurities (water, nonvolatile residue, fluorescence/UV absorbance, or trace metals). In the absence of a declared grade, confirm suitability for critical applications via your own QC or request the CoA.
If a stabilizer or inhibitor is present in some products, it will be declared. No stabilizer is specified for this item.
Quality control considerations (practical tips):
Identity: Verify by 1H/13C NMR and HRMS or GC/LC–MS. The carboxylic acid C=O IR band near 1700–1725 cm−1 provides a quick functional group check (literature guidance).
Purity: Use HPLC/GC with appropriate detection (UV at chromophore-specific λ, ELSD, or MS). For acids lacking strong chromophores, derivatization to UV-active esters can aid quantitation.
Water content, residual solvents, and trace metals: Not specified for this item; refer to CoA/Spec Sheet. Karl Fischer and ICP–MS can be employed if needed for process-sensitive work.
Documentation:
Request the lot-specific Certificate of Analysis (CoA) and Specification Sheet for numeric limits, analytical methods, and acceptance criteria applicable to SKU A463861.
Reaction and Applications
Without item-specific structural details, the following outlines typical synthetic applications for monocarboxylic acids (literature guidance):
Ester formation:
Fischer esterification (acid-catalyzed in ROH) or Steglich esterification (DCC/DMAP in DCM) to access alkyl/aryl esters for protection or functional tuning.
Transesterification under acid or base catalysis for late-stage modification.
Amide synthesis:
Carbodiimide-mediated coupling (DCC, EDC) with DMAP or HOBt/HOAt, or uronium/phosphonium reagents (HATU, PyBOP) to furnish amides. Suitable for fragment ligations and library synthesis.
Acid derivatives:
Conversion to acid chloride (SOCl2, oxalyl chloride, Ghosez reagent) enables acylation of alcohols, amines, and organometallics.
Mixed anhydrides (isobutyl chloroformate) or activated esters (NHS, PFP) for bioconjugation or solution-phase synthesis.
Decarboxylative chemistry:
Via redox-active esters (NHP), enabling radical cross-couplings (Ni/photoredox) or Minisci-type additions.
Oxidation/reduction:
Borane-mediated reduction to alcohols; Curtius or Schmidt rearrangements via acyl azides to isocyanates/amines.
Salt formation:
Sodium/potassium salts improve aqueous compatibility and crystallinity for processing and purification.
Applications context:
Useful as a building block in medicinal chemistry, natural product analog generation, materials monomers, and as a handle for diversification in combinatorial libraries.
Practical tips:
Drying: Acids can hold water via H-bonding; dry over molecular sieves or by azeotrope before moisture-sensitive couplings.
Stoichiometry: Employ slight excess (1.05–1.2 eq) of the acid or nucleophile to drive complete conversion depending on cost and downstream purification.
Reaction Conditions
The following conditions are generalized, literature-based guidelines for common transformations of monocarboxylic acids. They are not item-specific specifications and should be optimized for your substrate.
Solvent: Dry DCM or THF; 0–25°C; 2–16 h. Monitor for DCU precipitation; filter and concentrate.
Fischer esterification:
Reagents: Alcohol (ROH, solvent and reagent), catalytic H2SO4 or p-TsOH (1–10 mol%)
Conditions: Reflux; remove water (Dean–Stark if using toluene) until completion (4–24 h). Neutralize and extract.
Amide coupling (EDC/HOBt or HATU):
Solvent: DMF, DCM, or MeCN; base: DIPEA (2–3 eq)
Temp: 0–25°C; 1–16 h. Quench and extract; remove urea/byproducts by filtration/washes.
Acid chloride formation:
Reagents: SOCl2 (2–5 eq) with catalytic DMF; 0–25°C to gentle reflux; 1–4 h. Remove volatiles; use immediately.
Borane reduction to alcohol:
Reagent: BH3·THF or BH3·DMS (1.2–1.5 eq); 0–25°C; 1–4 h. Quench carefully with MeOH then water; extract.
NHP ester formation and decarboxylative coupling:
Reagents: N-hydroxyphthalimide (1.1 eq), DIC (1.1 eq), DMAP; solvent: DCM/DMF; 25°C; 1–4 h to form NHP ester. Cross-coupling: Ni catalyst (1–10 mol%), photocatalyst if photoredox; blue light; room temp to 50°C, 2–24 h.
Typical outcome considerations:
Yields commonly range 60–95% for well-behaved esterifications/couplings; impurity profiles depend on substitution and sterics.
Ensure rigorous exclusion of water for anhydride/chloride pathways; pre-dry acid and solvents.
Always run small-scale trials and monitor by TLC/LC–MS/NMR to tailor conditions.
Safety and Handling
Hazard communication for this specific item:
GHS Classification: Not specified for this item; refer to SDS.
Signal Word: Not specified for this item; refer to SDS.
Hazard (H) statements and Pictograms: Not specified for this item; refer to SDS.
General safety considerations for carboxylic acids (literature-based, not item-specific):
Irritation/corrosion: Carboxylic acids can be irritating to skin, eyes, and respiratory tract. Stronger or more lipophilic acids may cause more pronounced irritation.
Combustibility: Many organic acids are combustible; avoid ignition sources and use in well-ventilated areas or fume hoods.
Peroxide formation: Carboxylic acids are not peroxide-forming under normal storage (unlike ethers). However, avoid prolonged exposure to air/heat that could promote oxidation of susceptible substituents if present (e.g., conjugated moieties).
PPE and handling:
Wear lab coat, safety glasses/goggles, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to avoid inhalation of vapors/aerosols.
Avoid contact with bases and amines when unintended neutralization or salt formation is undesirable; strong oxidizers may react vigorously with some organic acids.
First aid (summary; defer to SDS for authoritative guidance):
Skin: Wash with soap and water; remove contaminated clothing.
Eyes: Rinse cautiously with water for several minutes; remove contact lenses; seek medical attention if irritation persists.
Inhalation: Move to fresh air; seek medical advice if symptoms occur.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Always consult the product SDS for definitive hazard and response information.
Solvent Selection
This product is a small-molecule carboxylic acid. Solvent choice should consider ionization, hydrogen-bonding, and any conjugation in the scaffold.
General miscibility/solubility trends (literature guidance):
Polar organics: Good solubility in methanol, ethanol, isopropanol, acetone, acetonitrile, ethyl acetate, and DMSO due to hydrogen-bonding interactions.
Nonpolar solvents: Solubility varies with hydrophobic substitution; longer hydrocarbon chains enhance solubility in toluene, dichloromethane, and hexanes (often limited as the free acid but improved after esterification).
Aqueous media: The free acid shows low solubility at neutral pH; solubility increases markedly above its pKa by forming the carboxylate in basic buffers (e.g., NaHCO3/Na2CO3).
Selection strategy by task:
Couplings (amide/ester): Use anhydrous polar aprotic solvents (DCM, DMF, MeCN) with coupling reagents; include base (DIPEA) as appropriate.
Fischer esterification: Alcohol solvent (MeOH, EtOH) with catalytic Brønsted acid (H2SO4, p-TsOH); remove water (Dean–Stark in toluene for higher-boiling systems) to drive equilibrium.
Extraction/Workup: Partition into organic phase (EtOAc, MTBE, DCM) after acidification; switch to aqueous phase upon basification to form the carboxylate salt for washing or purification.
Comparison notes:
DMSO/DMF maximize solubility and reactivity for couplings but complicate workup.
Ethyl acetate and 2-MeTHF are greener alternatives with favorable workup; confirm solubility for your specific acid.
Always confirm solvent compatibility and solubility empirically for this specific item.
Storage and Reconstitution
Item-specific storage and shipping:
Storage Conditions: Store at -20°C (as provided in Product Data).
Shipped In: Ice chest + Ice pads.
General handling and stability (context for carboxylic acids):
Keep container tightly closed under inert atmosphere or dry air to minimize moisture uptake and potential oxidative changes if conjugated functionalities are present. Protect from light if the structure contains chromophores (not specified for this item).
Allow to equilibrate to room temperature in a desiccator before opening to prevent condensation.
Reconstitution/solution preparation:
Solvents: Suitable solvents typically include DMSO, DMF, MeOH, EtOH, MeCN, DCM, and EtOAc. Verify solubility for this specific item on a small scale.
Concentrations: Prepare concentrated stocks (e.g., 10–100 mM) for discovery work; for aqueous use, adjust pH above the acid’s pKa with NaOH/KOH to form soluble salts.
Filtration: If particulates are present, filter through 0.2 µm PTFE (organic) or PVDF/nylon (aqueous) filters.
Stability notes:
Long-term stability data, water content limits, and impurity profiles are Not specified for this item; refer to CoA/Spec Sheet and SDS.
Avoid repeated freeze-thaw cycles of solutions; aliquot into single-use vials. Store organic solutions at -20°C when compatible with the solvent; monitor for precipitation or decomposition over time.
For research use only. Always consult the lot-specific CoA for definitive guidance.
Structure and Identity
Product name: Acoric acid (SKU: A463861)
CAS: 5956-06-9; PubChem CID: 15558302
InChIKey (as provided): 457977
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, literature context for carboxylic acids):
Likely contains a terminal carboxylic acid group (–CO2H), which imparts acidity, enables formation of esters, amides, and acid chlorides, and allows for hydrogen bonding.
Hydrocarbon backbone may contain aliphatic and/or unsaturated motifs typical of plant-derived acids; exact substitution pattern is not specified in the item data.
2D structure description (generic for monocarboxylic acids): a polar carboxylate headgroup attached to a less polar hydrocarbon chain or substituted skeleton; capable of intramolecular and intermolecular H-bonding through the –CO2H moiety.
Notes:
The precise ring systems, stereochemistry, and substitution pattern cannot be asserted from the provided product data. Consult the CoA/Spec Sheet or primary literature for definitive structure assignments tied to CAS 5956-06-9.
Synthetic Utility
Acoric acid, as a monocarboxylic acid reagent, provides a robust functional handle for diverse bond constructions. Without item-specific substitution data, the following summarizes general, literature-supported transformations:
Carbon–heteroatom bond formation:
Amide coupling with amines (EDC/HOBt, HATU, T3P, PyBOP) giving primary, secondary, and tertiary amides; intramolecular variants furnish lactams.
Esterification with alcohols (Fischer, Steglich, Mitsunobu variants), enabling protecting group strategies and solubility tuning.
Carbon–carbon construction via acyl derivatives:
Acid chloride intermediates participate in Friedel–Crafts acylation (with caution regarding substrate compatibility), or react with organometallics (RLi/RMgX) to give ketones (controlled conditions) or tertiary alcohols (over-addition).
Decarboxylative couplings: Conversion to N-hydroxyphthalimide (NHP) esters enables Ni/photoredox cross-couplings with aryl/vinyl/alkyl partners.
Reductive/Curtius-type rearrangements:
Formation of acyl azides (DPPA) followed by Curtius rearrangement to isocyanates, enabling urea/carbamate synthesis or hydrolysis to amines.
Protection/activation logic:
Temporary masking as tert-butyl or benzyl esters for orthogonal deprotection (TFA, hydrogenolysis).
Purification leverage:
Acid/base extraction toggling between neutral acid (organic-soluble) and carboxylate salt (aqueous-soluble) simplifies workup and salt formation for crystallization.
These capabilities make the acid a strategic node in retrosynthesis, allowing late-stage diversification, convergent assembly, and property optimization in discovery chemistry.
Target Specificity
Not applicable. This product is a small-molecule carboxylic acid, not a biological macromolecule or affinity reagent. No antigen/epitope/clone/isotype information is relevant.
Item-specific target data: Not specified for this item; refer to CoA/Spec Sheet if any binding or assay selectivity data are provided by the manufacturer.
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