Ifflaiamine - ≥95% , CAS No.31520-95-3

CAS: 31520-95-3 Cat. No.: I935912 PubChem CID: 12310788

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC1C(C2=C(O1)N(C3=CC=CC=C3C2=O)C)(C)C

IUPAC Name

2,3,3,9-tetramethyl-2H-furo[2,3-b]quinolin-4-one

InChIKey

QLPMLMDURILOQO-UHFFFAOYSA-N

INCHI

1S/C15H17NO2/c1-9-15(2,3)12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-9/h5-9H,1-4H3

SMILES isoméricas

CC1C(C2=C(O1)N(C3=CC=CC=C3C2=O)C)(C)C

PubChem CID

12310788

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Dihydrofuranoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Dihydrofuranoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrofuranoquinolines
• Alternative Parents: Hydroquinolones Hydroquinolines Alkyl aryl ethers Pyridines and derivatives Benzenoids Vinylogous esters Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydrofuranoquinoline - Dihydroquinolone - Dihydroquinoline - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous ester - Ether - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton.
• External Descriptors: Not available

Data sources

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

Propriedades químicas e físicas

• Peso molecular: 243.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 243.126 Da
• Monoisotopic Mass: 243.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 424.000
• 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

Application Protocols

No validated application protocols are provided for this entry. The following general protocols are commonly used for small-molecule library compounds in discovery assays (not item-specific):

• Preparation of DMSO stock (10–50 mM):
  • Allow vial to equilibrate to room temperature in a desiccator.
  • Tare a microbalance vial; add calculated amount of solvent for target molarity based on molecular weight (MW not specified here—determine from CoA before use).
  • Vortex and, if needed, sonicate briefly. Inspect for clarity; filter (0.22 µm PTFE) if particulates persist.
• Serial dilution for HTS:
  • Perform 1:3 or 1:10 serial dilutions in DMSO using low-retention tips.
  • Transfer to assay plates to achieve final solvent ≤0.5–1% v/v (or per assay tolerance). Include vehicle controls.
• Stability checks:
  • Assess bench stability (2–24 h) and freeze–thaw (≥3 cycles) by LC–MS/LC–UV.
  • Evaluate precipitation upon dilution into assay buffer/media; adjust cosolvent or use solubilizers if needed.
• Data quality controls:
  • Include positive/negative controls and plate controls (Z′ factor) to ensure assay robustness.

Always adapt volumes and conditions to your specific assay format and institutional SOPs.

Biological Roles

No biological function, target, or pathway association is provided for this item, and without structural information no specific biochemical roles can be inferred.

• This compound is listed under a small-molecule/compound library category and is intended for research use only. Any biological activity, if present, must be determined empirically.
• If used in biology workflows, consider the following general best practices:
  • Confirm identity and purity (LC–MS/NMR) before dosing to cells or enzymes.
  • Establish solvent tolerances (e.g., DMSO ≤0.5–1% v/v in most cell assays) and verify that the vehicle does not confound readouts.
  • Perform solubility and stability checks in assay media (precipitation, light sensitivity, serum binding) and assess adsorption to plastics.
  • Include orthogonal assays to differentiate target engagement from off-target or assay-interference effects (e.g., redox cycling, fluorescence quenching, aggregation).

If/when structural data become available, in silico tools (pKa/logD prediction, PAINS filters, substructure alerts) can help prioritize appropriate biological assays and flag potential liabilities.

Buffer Applications

This product is a small-molecule library compound and not a buffering reagent. No buffer capacity, pKa, or formulation role is provided.

• If preparing assay solutions, select an appropriate external buffer system (e.g., PBS, HEPES, Tris) based on your biology and maintain consistent ionic strength and pH.
• Dissolve the compound first in a suitable solvent (commonly DMSO), then dilute into the chosen buffer to the desired final concentration, ensuring the final solvent percentage remains within assay tolerances.

Green Alternatives

Specific use cases for this item are not detailed; however, when handling small molecules in discovery workflows, solvent and process choices dominate environmental impact. Consider the following greener practices (general guidance):

• Stock solutions: Where feasible, prefer water with co-solubilizers (e.g., cyclodextrins) over neat organic solvents. If organics are required, minimize DMSO/DMF volumes and total mass handled.
• Greener solvent swaps (general):
  • Replace dichloromethane with EtOAc or 2-MeTHF when extraction or reaction chemistry permits.
  • Replace THF with 2-MeTHF or CPME in organometallic-compatible steps (acknowledging different peroxide profiles and water content management).
  • Prefer MeOH/EtOH over acetonitrile when UV transparency is not required.
• Micro-scale screening: Use low-volume assay formats (384/1536-well) to reduce solvent and waste.
• Energy efficiency: Avoid unnecessary heating/cooling; validate room-temperature protocols where compatible with stability.
• Waste minimization: Segregate halogenated vs non-halogenated waste; adopt solvent recycling where infrastructure exists.

Trade-offs:

• Greener solvents may alter solubility or assay performance; re-validate signal windows and controls after any solvent switch.
• Some “green” ethers (e.g., 2‑MeTHF) can form peroxides; institute periodic peroxide testing and inhibitor management as appropriate.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing application is provided for this item. It is supplied for research use only.

General considerations when evaluating small molecules for formulation research (not specific to this item):

• Determine solid form (free base/acid vs. salt, polymorph, solvate) and perform basic pre-formulation (solubility vs. pH, stability, hygroscopicity) if dosing in preclinical research.
• For in vitro dosing, prepare DMSO concentrates and dilute into media with attention to solvent limits and potential precipitation.
• For in vivo enabling studies (if applicable in your institution), adhere to institutional approvals and formulate using established vehicles (e.g., PEG400, Captisol, or lipid-based systems) after understanding compound ionization and solubility—this is outside the scope of the current product data and must not be inferred without structural information.

No medical or clinical claims are made or implied for this product.

Physical Properties

Item-specific physicochemical data were not provided.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (BP): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable/unknown for solids; Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance (literature/practice-based, not item-specific):

• For screening compounds of unknown polarity, an initial dissolution hierarchy often succeeds: DMSO > DMF > methanol/ethanol > acetonitrile > water (with cosolvent). Start at 10–50 mM in anhydrous DMSO.
• If the compound is crystalline, DSC/MP can aid identity confirmation and stability assessment. TGA can reveal residual solvent or water of crystallization.
• If the compound is an amine salt or zwitterion (unknown here), aqueous solubility may increase near the ionized pH; perform small-scale pH–solubility scouting.
• Record observed color/appearance, dissolution behavior, and any hygroscopicity during first handling to inform storage and assay planning.

Quality and Grades

Item-specific grade/purity information was not provided.

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance on typical quality attributes for small-molecule library compounds (general):

• Purity reporting: Commonly LC–UV/LC–MS peak-area % at one or more wavelengths (e.g., ≥95% area). Confirm method (column, gradient, λ) as it affects reported purity.
• Identity verification: HRMS (±5 ppm), 1H/13C NMR, and, where relevant, chiral purity (e.g., chiral HPLC) for stereodefined compounds.
• Residual solvents/volatile impurities: May be reported by GC/HS–GC. If material performance is sensitive (e.g., NMR binding studies), request residual solvent data.
• Water content: Often reported by Karl Fischer for hygroscopic materials. Not specified here; consult CoA.
• Counterions/salt form: If the compound is supplied as a salt, the counterion and stoichiometry should be specified on the CoA as it affects MW and dosing.
• Stabilizers/inhibitors: Not specified for this item; refer to CoA/Spec Sheet.

Recommendation: Prior to biological assays, verify lot-specific purity and identity by in-house LC–MS using your method to confirm retention time and ionization behavior under your conditions.

Reaction and Applications

Manufacturer applications are not provided for this entry. Without structural information, reaction-specific roles cannot be assigned. The following outlines typical uses for small-molecule library members (general, not item-specific):

• Screening/Profiling:
  • High-throughput screening (HTS) and fragment/lead discovery in biochemical or cell-based assays.
  • Mechanistic probe in enzymology or pathway interrogation (once structure and properties are known).
• Analytical reference: Potential use as an internal/external standard or retention-time marker after identity is confirmed.
• Synthesis (conditional): If functional groups are amenable (unknown here), compounds can serve as building blocks/intermediates in SAR campaigns.

Practical tips for deploying unknown solutes in assays:

• Prepare a master 10–50 mM DMSO stock; confirm concentration by UV (if chromophore known) or quantitative NMR (qNMR) with an internal standard.
• Assess stability in stock (freeze–thaw and bench stability) and in assay buffer (precipitation, adsorption to plastics).
• Use serial dilution to minimize pipetting error and DMSO carryover; include vehicle controls at the highest solvent %.

Note: For any reaction chemistry involving this item, obtain structural data first to ensure compatibility with conditions (bases, acids, redox agents, catalysts) and to avoid hazardous byproducts.

Reaction Conditions

No reaction conditions are specified for this item, and the lack of structural information precludes recommending substrate-specific conditions. General guidance for handling unknown small molecules in chemical processes:

• Solvent selection: Start with polar aprotic media (DMSO, DMF, NMP, MeCN) for analytical sample prep. For synthesis, choose based on anticipated functionality and catalyst compatibility.
• Temperature: When exploring reactivity, begin at ambient temperature and escalate cautiously while monitoring by TLC/LC–MS.
• Catalysts/bases/acids: Select only after confirming the presence of relevant reactive sites (e.g., aryl halide for Pd-catalyzed cross-coupling, carbonyl for reductive amination). Absent this, perform small pilot reactions or skip until structure is verified.
• Times and monitoring: Use in-process analytics (LC–MS, HPLC, GC) to track conversion and detect degradation. Quench and workup conditions should be tuned to avoid decomposition of unknown functionalities.

If intending to use this product as a standard or spike-in, prepare solutions gravimetrically and verify concentration by qNMR or calibrated LC–UV if the extinction coefficient is known (not provided here).

Safety and Handling

Hazard classification details were not provided in the Product Data for this item.

• GHS classification: Not specified for this item; refer to SDS.
• Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.
• Research use note: For research use only.
• Storage condition (provided): Room temperature.

General safety guidance for an unclassified small molecule (consult the SDS as primary authority):

• PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Use in a fume hood to minimize inhalation exposure to dust or vapor.
• Avoid: Inhalation of dust, contact with skin/eyes, ingestion. Do not pipette by mouth. Wash thoroughly after handling.
• Incompatibilities: Without structural data, treat as unknown: avoid strong oxidizers and strong acids/bases until compatibility is known. Segregate from peroxides and reducing agents as a precaution.
• First aid (general):
  • Eyes: Rinse cautiously with water for several minutes; remove contacts if present and easy; seek medical attention.
  • Skin: Wash with soap and water; remove contaminated clothing.
  • Inhalation: Move to fresh air; seek medical advice if symptoms occur.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
• Spills: Avoid dust generation; absorb solids/liquids with inert material; collect for disposal. Decontaminate surfaces with suitable solvent/detergent per SDS.
• Waste: Dispose according to institutional and local regulations; classify as organic chemical waste pending hazard determination.

Solvent Selection

Item-specific solubility and polarity are not provided. The following decision framework (general best practice) helps solubilize diverse small molecules for screening and synthesis:

• Primary stock solvent: Start with anhydrous DMSO (10–50 mM). Evaluate clarity at working concentrations and after freeze–thaw.
• If poorly soluble in DMSO, test DMF or NMP. For more volatile options, test acetonitrile or methanol/ethanol.
• For aqueous assays, prepare cosolvent mixtures (e.g., 0.1–1% DMSO final) or use co-solubilizers (Tween 80 at 0.01–0.1%, 2‑hydroxypropyl‑β‑cyclodextrin at 1–10% w/v) as assay-compatible.
• For lipophilic solids, mild warming (≤40 °C) and sonication can assist dissolution; filter through 0.22 µm PTFE/nylon if particulate persists.
• For acid/base functionality (unknown here): leverage ionization—form salts in situ (e.g., HCl/MeOH for bases; NaOH for acids) for solubility screening, then neutralize post-dissolution if needed.

Comparison (general):

• DMSO: highest solubilizing power; low volatility; can affect biology above ~0.5–1% v/v.
• MeOH/EtOH: good miscibility with water; higher volatility; assay limits typically ≤1–2% v/v.
• ACN: miscible with water; UV-transparent; can denature proteins at moderate %.

Always confirm solvent compatibility with your assay or reaction system before use.

Storage and Reconstitution

• Storage condition (provided): Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific; follow SDS/CoA if they differ):

• Solid material: Store tightly closed in the original container at room temperature in a dry place, protected from excessive heat, humidity, and light. Use a desiccant if the compound is hygroscopic (unknown here). Record first-open date.
• Reconstitution: For assay use, prepare a concentrated DMSO stock (e.g., 10–50 mM) after confirming molecular weight from the CoA. Vortex/sonicate to aid dissolution. Filter if necessary to remove particulates.
• Aliquoting: Dispense single-use aliquots (e.g., 10–50 µL) in inert vials/plates to minimize freeze–thaw and headspace moisture ingress.
• Solution storage (general practice): Although the solid is stored at room temperature per product data, DMSO or aqueous stock solutions are typically stored at −20 °C or 2–8 °C in amber containers to limit degradation; validate stability empirically for your lot.
• Handling: Allow cold solutions to equilibrate to room temperature before opening to prevent condensation. Avoid repeated freeze–thaw; use fresh aliquots when possible.

For any lot-specific stability, water content, or inhibitor/stabilizer details: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Overview: Item I935912 (Ifflaiamine) is listed in the small-molecule/compound library category. The structural descriptors required for a precise depiction (SMILES, full InChI, stereochemistry) are not provided in the Product Data.

• Product name (catalog): Ifflaiamine
• SKU: I935912
• CAS: 31520-95-3
• PubChem CID: 12310788 (as provided)
• InChIKey (provided): 300164 (note: this appears truncated/atypical for a standard 27‑character InChIKey)
• 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 and 2D description:

• Not available from the provided data. Without a SMILES or definitive InChI, functional groups (e.g., amine, heterocycles), ring systems, or stereochemical elements cannot be confirmed for this specific item.

Notes on identity confirmation (general guidance):

• Verify identity via an authentic CoA and, if supplied, spectral data (1H/13C NMR, HRMS, IR). For small-molecule library members, suppliers commonly confirm by LC–MS and report purity by area %.
• If engaging in quantitative biology/chemistry, consider independent verification (LC–MS retention time vs. standard, accurate mass, elemental composition if formula is known).

Synthetic Utility

Synthetic roles cannot be defined without structural information. If/when the structure is available, consider the following general utility concepts for small molecules in discovery chemistry:

• Building-block strategy: Identify reactive handles (e.g., aryl halides, boronates, amines, acids, aldehydes) to place the compound within established coupling/derivatization manifolds (Suzuki, Buchwald–Hartwig, reductive amination, amide coupling).
• Late-stage diversification: If the scaffold has latent C–H activation sites, explore directed C–H functionalization to rapidly expand SAR.
• Protection/Deprotection: Map protecting-group needs based on functional group compatibility; select orthogonal strategies (e.g., Boc vs. Fmoc for amines) to streamline routes.
• Chirality management: For stereogenic centers (if present), plan enantioselective synthesis, chiral resolution, or asymmetric catalysis as appropriate.

Until the functional groups are known, avoid assuming reactivity or compatibility with strong acids/bases, oxidants/reductants, or metal catalysts. Obtain the CoA or structural disclosure before planning transformations involving this material.

Target Specificity

Target specificity data (e.g., protein/enzyme target, receptor binding) are not provided. This product is a small-molecule library member, not an antibody or targeted biologic.

• No antigen/epitope, clone, isotype, or species reactivity information applies.
• If a target is later disclosed, report potency metrics (e.g., IC50, KD) with assay conditions and confidence intervals, and validate with orthogonal assays to exclude assay interference.

For now, any target engagement should be treated as unknown and determined empirically.

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 31520-95-3. InChIKey QLPMLMDURILOQO-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.