Cdiba - ≥99% , CAS No.479422-22-5

CAS: 479422-22-5 Cat. No.: C970491 PubChem CID: 11271909

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O
• IUPAC Name: 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
• InChIKey: WCJGWNYPOLQBKZ-UHFFFAOYSA-N
• INCHI: 1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
• Isomères SMILES: CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O
• PubChem CID: 11271909

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 3-alkylindoles N-alkylindoles Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Substituted pyrroles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Benzoic acid - Indole - Indole or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 496.000 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 495.16 Da
• Monoisotopic Mass: 495.16 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Application Protocols

No validated assay protocols, analytical conditions, or biological application notes are provided for this item.

General starting points (research use only):

• Solution preparation: Prepare a 10–50 mM DMSO stock; filter through 0.2 μm PTFE if particulates persist.
• Biochemical assays: Titrate across a logarithmic concentration range (e.g., 0.1 nM–100 μM final) with appropriate vehicle controls. Maintain constant DMSO across wells.
• Analytical QC: Verify identity and purity by LC–MS and HPLC before critical experiments. Archive spectra with the batch ID.

For method development or additional support, request the product’s CoA/SDS and any available analytical notes.

Biological Roles

Item-specific biological function and targets are not provided for Cdiba. No claims can be made without a disclosed structure or annotated mechanism.

General considerations for small-molecule library members:

• Potential roles: May serve as a test compound in enzymatic or binding assays, a chemical probe candidate, or a control in phenotypic screens, pending identity and purity confirmation.
• ADME-relevant properties (logP, pKa, TPSA) cannot be inferred here. If biological assays are intended, determine solubility in assay media, nonspecific binding (to plastic/protein), and stability in storage and under assay conditions.
• Avoid biological/clinical claims: This product is supplied strictly for research use only.

Recommendation:

• Request structure and characterization data before biological testing. Perform orthogonal confirmation (LC–MS/NMR) and compile dose–response data with appropriate controls (vehicle, positive, and negative controls).

Buffer Applications

This product is not presented as a buffering agent, and no acid/base properties are specified. Therefore, defined buffer systems, pH ranges, and recipes are not applicable to this listing.

If dissolution in buffers is required for assays:

• Prepare DMSO stock solutions and dilute into the desired buffer while maintaining a low final organic content (typically ≤0.5–1% v/v) to avoid precipitation.
• Verify solubility and stability across the working pH range of your assay by small-scale tests.

Green Alternatives

Item-specific structure and solvent preferences are not available, so greener alternatives can only be addressed at a methodological level.

General guidance:

• Prefer greener solvents for dissolution and processing when feasible:
  • Water (with minimal DMSO cosolvent) where solubility allows.
  • Bio-based ethers/esters such as 2-MeTHF or ethyl acetate over chlorinated solvents for extractions and workups, if the compound is compatible.
  • Alcohols (EtOH, i-PrOH) as first-line polar protic options ahead of MeOH/Acetone when reasonable.
• Energy efficiency: Conduct reactions or incubations at ambient temperature and pressure where possible; avoid unnecessary heating/cooling.
• Waste minimization: Use microscale assays and high-throughput formats to reduce solvent and consumable usage with library compounds.

Comparison (general, not item-specific):

• DMSO vs DMF: DMSO is higher boiling and generally safer; DMF has reproductive toxicity concerns—choose DMSO when compatible.
• ACN vs MeCN/IPA blends: Replacing some ACN with IPA in LC methods can reduce ACN consumption if chromatographic performance is acceptable.

Definitive green metrics (E-factors, solvent selection guides) require knowledge of the compound’s chemistry and are not specified for this item.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item. It is supplied for research use only.

General context:

• Small-molecule library compounds are occasionally evaluated in pre-formulation studies (solubility screening, salt selection) during early discovery, but such activities require complete structural information and quality documentation.
• This listing provides neither dosage-form guidance nor GMP suitability. For any regulated application, obtain comprehensive CMC data, CoA, impurity profiles, and stability studies—none are specified for this item.

Physical Properties

Item-specific Product Data:

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

Physical constants (literature/computed):

• Boiling point, melting point, density, refractive index, pKa, logP, solubility: Not available for this catalog entry. No structure-derived or literature values can be confirmed without the molecular structure.

Practical guidance (general chemistry):

• If material is provided as a solid from a small-molecule library, typical initial dissolution solvents for screening include DMSO, DMF, ethanol, or aqueous buffers with co-solvent. Begin with 10–20 mg/mL stocks to assess solubility.
• For unknown aqueous solubility, perform a small-scale solvent panel (e.g., DMSO, MeOH, ACN, EtOH, PBS + up to 1–5% DMSO) and observe for clarity/precipitation over 24 h.
• Record solution stability (color change, precipitate formation) and avoid prolonged exposure to strong light or air until stability is characterized.

All definitive numerical specifications must be taken from the product’s CoA/SDS where available.

Quality and Grades

Item-specific Product Data:

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

Guidance on grades and implications (general):

• Screening-library compounds are typically supplied at research-grade purity suitable for discovery workflows. Where noted, “≥95% (HPLC)” indicates chromatographic purity assessed by a single method; orthogonal purity (NMR, LC–MS) may differ.
• If an inhibitor/ligand application is intended, request detailed analytical data (HPLC trace, LC–MS, NMR) and residual solvent/metals profile from the CoA.
• UV cutoffs, residual water, peroxide content, and trace metals: Not specified for this item; refer to CoA/Spec Sheet.

Stabilizers/format:

• Any stabilizer, salt form, or solvate status is not specified in this listing. Confirm before sensitive assays (e.g., photochemical, redox, or metal-catalyzed reactions) to avoid artifact signals.

Recommendation:

• For regulated or QC-intensive uses (e.g., analytical reference), request batch-specific CoA, including assay method and identification tests.

Reaction and Applications

Manufacturer Applications (verbatim): Not provided.

Context for this category:

• Cdiba is listed under “小分子和化合物库” (small molecules and compound libraries). In research settings, such compounds are commonly used as screening substrates, ligands, or chemical probes in discovery workflows. Without a disclosed structure, specific reactivity classes cannot be assigned.

General applications for small-molecule library members:

• Assay development: Evaluate as a test article in biochemical or cell-free assays; establish concentration–response curves from DMSO stocks.
• Analytical reference: Potential use as a retention-time marker or method-development test compound once identity is verified.
• Derivatization/scaffold evaluation: If structure becomes available, explore parallel synthesis or SAR by late-stage functionalization.

Best practices:

• Authenticate: Confirm identity by LC–MS and, where feasible, 1H NMR before critical studies.
• Purity check: Acquire HPLC/UPLC chromatograms and verify absence of interfering impurities for spectroscopic or bioassay work.
• Stability: Conduct forced-degradation screens (light, heat, pH) to define handling windows.

Because structural details are not provided, no specific named reactions or mechanisms can be recommended for this item.

Reaction Conditions

No reaction conditions are specified for this item, and the chemical structure is not provided.

General guidance for exploratory reactions with unknowns or newly acquired library compounds:

• Solvent: Start with broadly compatible solvents (DMSO, DMF, ACN, toluene, EtOAc, MeOH/EtOH) based on preliminary solubility tests.
• Temperature: Begin at ambient temperature; escalate cautiously while monitoring for decomposition by LC–MS/UPLC.
• Catalysis: If cross-coupling or C–N/C–C bond formation is intended (pending structure), screen commonly used catalyst systems on milligram scale first.
• Atmosphere: Use inert atmosphere (N2/Ar) until air/moisture stability is verified.
• Workup: Choose quench and extraction conditions after confirming acid/base sensitivity; avoid extremes of pH without prior testing.

Expected yields, kinetics, and selectivity cannot be generalized without structural detail; consult primary literature once the structure is confirmed.

Safety and Handling

Item-specific Product Data:

• GHS classification, signal word, hazard statements, pictograms: Not specified for this item; refer to SDS.
• Storage conditions: Room temperature (per product data).

General laboratory safety guidance (consult SDS for authoritative instructions):

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves. Handle powders/particulates in a fume hood to minimize inhalation exposure.
• Avoid: Incompatible materials are unknown for this item. As a precaution, avoid strong oxidizers and strong acids/bases until compatibility is established.
• Hygiene measures: Avoid contact with skin/eyes; wash thoroughly after handling.
• First aid (overview): If inhaled, move to fresh air; if on skin, wash with plenty of water; if in eyes, rinse cautiously for several minutes; if ingested, rinse mouth. Seek medical advice if symptoms persist. Always follow site SOPs and the SDS.
• Spill response: Contain and collect with inert absorbent; avoid dust generation; dispose according to local regulations.
• Fire safety: Use CO2, dry chemical, or foam as appropriate for surrounding fire; specific flammability is unknown—treat as combustible organic unless SDS indicates otherwise.

Always defer to the current SDS for definitive hazard information and emergency procedures.

Solvent Selection

Item-specific Product Data does not include polarity, solubility, or functional groups; therefore solvent recommendations are general.

Practical approach for unknown compounds (general chemistry):

• Stock solutions for screening: Start with anhydrous DMSO (10–50 mM). If insoluble, try DMF or NMP. For volatile-organic compatibility, test MeOH, EtOH, and ACN.
• Aqueous work: Prepare aqueous dilutions from a DMSO stock, keeping final DMSO ≤0.5–1% v/v when needed for biological assays.
• Partition assessment: Conduct a quick solvent panel (DMSO, MeOH, ACN, EtOH, toluene, EtOAc, hexanes, water, PBS) at small scale to map miscibility/solubility.
• Drying and water sensitivity: Until functional groups are known, avoid prolonged water exposure. Use dry solvents for moisture-sensitive workflows and record any hydrolysis.
• Filtration: If particulates form, 0.2 μm PTFE filtration is generally compatible with common organic solvents.

When to choose alternatives:

• If DMSO shows instability (discoloration/precipitation upon dilution), consider DMF or ACN; for greener choices, see the Green Alternatives section.

All definitive solubility values must be established empirically for this item or obtained from the CoA.

Storage and Reconstitution

Item-specific Product Data:

• Storage conditions: Room temperature.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution: Not specified for this item; refer to CoA/Spec Sheet.

General guidance:

• Upon receipt: Keep in a tightly closed container, protected from excessive heat, moisture, and light until stability is confirmed.
• Solid materials: If supplied as a solid, prepare stock solutions in an appropriate solvent (commonly DMSO) at 10–50 mM. Vortex and, if necessary, sonicate briefly to aid dissolution.
• Solutions: Store small aliquots to minimize freeze–thaw; for DMSO stocks, typical storage is at −20 °C in amber vials unless the CoA indicates room-temperature stability.
• Aqueous solutions: Use freshly prepared solutions when possible. If storage is required, filter-sterilize and refrigerate; confirm stability empirically.
• Labeling: Record concentration, solvent, date, and batch/lot.

For any deviations from room-temperature storage or for long-term stability data, consult the batch-specific CoA and SDS.

Research Use Note: For research use only.

Structure and Identity

Item-specific Product Data:

• Product name: Cdiba (SKU: C970491)
• CAS: 479422-22-5
• PubChem CID: 11271909
• InChIKey: 394675 (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 features and description:

• Functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
• 2D structural description in words: Insufficient structure information is provided in the current listing to describe atom connectivity, aromatic systems, or stereocenters.

Notes for users:

• If you require definitive identifiers (canonical SMILES, full InChI, exact mass), please request the current Certificate of Analysis (CoA) or Specification Sheet. These will also confirm any salt/solvate form and exact purity format for screening library use.

Synthetic Utility

Specific synthetic roles for Cdiba cannot be described without structural information (functional groups, oxidation state, or scaffold class are not provided).

General notes for library compounds in synthesis:

• If structure becomes available and contains modifiable handles (e.g., aryl halides, carboxylic acids, amines), consider late-stage diversification via cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), amidation, or reductive amination to explore SAR.
• Protecting-group strategies, chemoselectivity, and redox compatibility should be guided by actual functional groups; perform small-scale scouts to identify orthogonal conditions.
• Establish stability toward air, moisture, and light before planning scale-up, and verify reaction compatibility by TLC/UPLC scouting.

At present, no item-specific synthetic transformations are claimed or implied.

Target Specificity

Not applicable. No biological target, epitope, or binding specificity is provided for Cdiba, and this listing is not for an antibody or biologic. If target-based applications are intended, obtain and verify the chemical structure and any known mechanism-of-action data from the CoA or associated technical notes.