Diphenyl-2-pyridylmethane , CAS No.3678-70-4

CAS: 3678-70-4 Cat. No.: D667972 Formula: C₁₈H₁₅N Peso molecolare: 245.3

Synonyms

Diphenyl-2-pyridylmethane | 2-Benzhydrylpyridine | Pyridine, 2-(diphenylmethyl)- | 2-(diphenylmethyl)pyridine | 2-Benzhydryl-pyridine | SZE5F94WJH | DIPHENYL-2-PYRIDYLMETHANE, 98 | NSC-60653 | NSC60653 | EINECS 222-953-3 | NSC 60653 | 2-Benzhydrylpyridine

Storage

Room temperature

Specifications

Sinonimi

Diphenyl-2-pyridylmethane | 2-Benzhydrylpyridine | Pyridine, 2-(diphenylmethyl)- | 2-(diphenylmethyl)pyridine | 2-Benzhydryl-pyridine | SZE5F94WJH | DIPHENYL-2-PYRIDYLMETHANE, 98 | NSC-60653 | NSC60653 | EINECS 222-953-3 | NSC 60653 | 2-Benzhydrylpyridine

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

• ALogP: 4.3

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=N3
• IUPAC Name: 2-benzhydrylpyridine
• InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
• INCHI: 1S/C18H15N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,18H
• Isomeri SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=N3
• Peso molecolare: 245.3
• Reaxy-Rn: 158009
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=158009&ln=

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: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 245.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 245.12 Da
• Monoisotopic Mass: 245.12 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 232.000
• 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 vendor-validated bioassay or analytical application protocols are provided for this item. For synthetic use, follow standard protocols for benzylic functionalization, strong-base handling, and Lewis-acid-mediated substitutions as outlined under Reaction Conditions. For analytical characterization, typical methods include 1H/13C NMR, HRMS, and HPLC/GC where applicable.

Biological Roles

This product is a synthetic aromatic building block and does not have established endogenous biological roles.

General/literature context:

• The pyridine motif is common in bioactive molecules; however, diphenyl-2-pyridylmethane itself is typically used as a synthetic intermediate or substrate in reactivity studies rather than as a biological probe.
• Its hydrophobic triaryl framework suggests minimal aqueous bioavailability without formulation; interactions with biomacromolecules would be nonspecific hydrophobic/aromatic in nature.

Note: No medical or clinical claims are made. For research use only, as indicated in Product Data.

Buffer Applications

Not typically applicable. Diphenyl-2-pyridylmethane is a neutral, poorly water-soluble organic solid and is not used to prepare aqueous buffer systems. If aqueous handling is required for a biological assay, dissolve first in a miscible co-solvent (e.g., DMSO or acetonitrile) and then dilute into buffer with attention to final solvent percentage and solubility limits.

Green Alternatives

While the product itself is a solid building block, greener practice considerations focus on solvents, reagents, and activation modes used with it.

Greener choices (literature/general):

• Solvents:
  • Prefer 2-MeTHF, CPME, or ethyl acetate over chlorinated solvents when compatible with your transformation. These can often support benzylic functionalizations and strong-base steps with appropriate drying protocols.
  • For polar media, propylene carbonate or Cyrene can sometimes substitute for DMF/DMSO; verify base compatibility and substrate solubility.
• Oxidants/activators:
  • Use electrochemistry or photoredox catalysis (visible light, organic dyes or Ir/Ru complexes) to access benzylic radicals/cations under milder, redox-neutral or catalytic conditions instead of stoichiometric metal oxidants.
  • Employ catalytic Brønsted acids or solid acids (e.g., Nafion) to minimize corrosive waste in SN1-type couplings.
• Bases:
  • Consider carbonate bases or organic superbases (DBU/TBD) where feasible instead of metal amides; for benzylic deprotonation, metal amides may be required, but temperature and solvent choice can reduce waste.

Concise comparison (general):

• Chlorinated solvents (DCM, CHCl3): excellent solubility/control, but high EHS burden.
• 2-MeTHF/CPME: renewable origins, better safety profile; may require optimization for rate/solubility.
• Electro/photochemical activation: reduced waste; equipment and scale-up considerations apply.

Select greener options case-by-case, balancing safety, performance, and downstream purification.

Pharmaceutical Uses

No pharmacopeial status or excipient role is specified for this item; refer to CoA/Spec Sheet.

General context (non-clinical):

• As a heteroaryl diarylmethane building block, it may serve in medicinal chemistry campaigns as a scaffold or intermediate to construct more complex analogs (e.g., benzylic functionalization, oxidation to alcohols/ketones, or coupling to heteroatoms). Any such use remains confined to early-stage discovery research.

No therapeutic claims are implied. For research use only, per Product Data.

Physical Properties

Item-specific specifications: Not specified for this item; refer to CoA/Spec Sheet.

Literature/general data (for reference only; not product specifications):

• Aggregate state: typically an organic solid at ambient temperature for diarylmethane heteroaryl analogs of this size.
• Approximate molecular weight: ~245.32 g/mol (for C18H15N)
• Acid-base behavior: the pyridine nitrogen is weakly basic (conjugate acid pKa ~5.0–5.5 in water, literature for pyridine-like rings). The benzylic C–H is activated; pKa in DMSO expected in the high 20s to low 30s (diphenylmethane ~32; 2-pyridyl substitution can further stabilize the conjugate base).
• Polarity/logP: triaryl methanes are hydrophobic (logP expected >3, literature trend) with negligible water solubility; soluble in common organic solvents (e.g., dichloromethane, toluene, THF, ethers, aromatics) and in polar aprotics (DMF, DMSO).
• UV absorption: aromatic chromophores exhibit strong π–π* bands in the UV (200–280 nm) and a tail into near-UV; specific cutoff values not provided for this item.

Practical notes:

• Due to its aromatic content, the solid can appear white to off-white in literature reports; actual appearance for this lot is not specified here.
• For precise melting point, purity-dependent behavior, and spectroscopic constants, consult the CoA/SDS for the supplied batch.

Quality and Grades

Item-specific grade/purity and stabilizers: Not specified for this item; refer to CoA/Spec Sheet.

General guidance:

• Interpreting grade terminology:
  • Research-grade or analytical-reagent (AR) grade indicates suitability for most synthetic and analytical applications. For chromatography-sensitive assays (e.g., trace-analysis), HPLC-grade solvents or highly purified solids are preferred when applicable.
  • For building blocks such as diphenyl-2-pyridylmethane, typical quality metrics include assay (by qNMR/GC/LC), residual solvents, and identity confirmation (1H/13C NMR, HRMS, sometimes IR and melting point). Metal content is usually not specified unless relevant to catalysis.
• Stabilizers/inhibitors: Not typically required for this structural class; none are specified for this item.
• Documentation: Each lot’s CoA should list the assay, identification tests, and any impurity profile. If you require low-UV background for photochemical studies or trace-metal specifications, contact technical support to confirm suitability.

What is specific to this listing:

• Storage at room temperature is indicated in Product Data. All other grade/purity parameters are not specified here; please review the item’s CoA for exact specifications.

Reaction and Applications

This triarylmethane featuring a benzylic C–H adjacent to two phenyls and a 2-pyridyl ring is a versatile neutral building block. Key application domains (literature/general):

• Benzylic functionalization:

  • Oxidation or Lewis-acid activation can generate a stabilized benzhydryl cation (Ph2C+–pyridyl), enabling formation of C–N, C–O, and C–C bonds with suitable nucleophiles. Use acids such as BF3·Et2O or TfOH under controlled conditions.
  • Radical pathways via photoredox or peroxide initiation can yield diphenylmethyl and/or 2-pyridyl-stabilized radicals for C–H abstraction or coupling.

• Carbanion chemistry:

  • Strong, non-nucleophilic bases (e.g., LDA, LiTMP, t-BuOK in DMSO, or NaHMDS in THF) can deprotonate the benzylic CH to give a resonance-stabilized carbanion. Subsequent trapping with electrophiles (alkyl halides, carbonyls, CO2) affords benzylicly substituted products.
  • Directed lithiation adjacent to the pyridyl ring is possible under more forcing conditions; temperature control and quench order are critical to avoid over-lithiation.

• Coordination/templating effects:

  • The pyridine nitrogen can coordinate to transition metals (Pd, Cu, Zn, etc.), sometimes influencing regioselectivity or enabling intramolecular transformations.

• Cross-coupling precursor:

  • After benzylic halogenation (e.g., NBS, NCS), the resulting benzylic halide can participate in Pd-catalyzed cross-couplings (Suzuki, Negishi) or SN1/SN2 substitutions, extending the scaffold diversity.

Practical tips:

• Exclude moisture and oxygen for strong-base operations.
• Monitor by TLC/LC-MS; aromatic UV response is strong.
• When forming cations/radicals, adjust solvent polarity and temperature to balance ion/radical lifetimes versus capture by nucleophiles.

Reaction Conditions

General literature guidance for common transformations of diphenyl-2-pyridylmethane (non-item-specific):

• Benzylic deprotonation/alkylation:

  • Base: LDA or LiTMP (1.1–1.5 equiv) in dry THF at −78 to −40 °C; gradual warming to 0 °C after addition of an electrophile (alkyl halide, aldehyde). Monitor by TLC/LC-MS.
  • Alternative: NaHMDS in THF or t-BuOK in DMSO for more reactive electrophiles. Quench with NH4Cl.

• Benzylic halogenation:

  • NBS (1.1 equiv) with catalytic AIBN or light in CCl4 or, greener, in acetonitrile/MeCN–H2O biphasic under photochemical conditions; 0–25 °C. Typical times: 1–6 h.

• Carbocation-mediated substitutions:

  • Lewis acid activation (e.g., BF3·Et2O, AlCl3) in DCM or nitromethane at 0–25 °C with nucleophile present (ROH, ArH for Friedel–Crafts-type). Control acid strength to prevent overreaction.

• Oxidation to alcohol/ketone:

  • MnO2 (excess) in DCM/toluene, reflux or rt depending on substrate activation; several hours.
  • Photoredox aerobic oxidation using an Ir/Ru photocatalyst under blue LED in MeCN with O2; 20–40 °C.

• Coordination/metalation near pyridyl:

  • Directed ortho-metalation or C–H activation often requires stoichiometric base (s-BuLi) at −78 °C in hydrocarbon/ether mixtures; subsequent electrophile trapping. Exercise caution with regioselectivity.

Yields and times are substrate-, condition-, and scale-dependent; optimize on small scale. Always ensure anhydrous, oxygen-free conditions for organolithium/amide chemistry.

Safety and Handling

Item-specific GHS/labels: Not specified for this item; refer to SDS for authoritative safety information.

General safety guidance for triaryl/heteroaryl methanes (literature-based; not product-specific):

• Likely hazards: Many neutral, hydrophobic aromatic solids are classified as irritants. Avoid inhalation of dust and contact with skin/eyes.
• PPE: lab coat, safety glasses or splash goggles, and nitrile gloves as a minimum. Handle in a fume hood to avoid inhalation of dust or solvent vapors during dissolution.
• First aid (general):
  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin: wash thoroughly with soap and water; remove contaminated clothing.
  • Eyes: rinse cautiously with water for several minutes; remove contact lenses if present and easy to do; seek medical advice if irritation continues.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical attention.
• Incompatibilities: strong oxidizing agents may attack benzylic positions; strong acids can protonate the pyridine nitrogen and, in presence of strong electrophiles, may lead to benzhydryl cation formation; strong bases can deprotonate the benzylic C–H to generate carbanions.
• Thermal/chemical stability: Typically stable under ambient conditions when kept dry and away from light/heat sources. Avoid prolonged exposure to strong UV or radical initiators if radical chemistry is undesired.
• Waste: Dispose of in accordance with institutional and local regulations for non-halogenated organic solids/solutions.

Always consult the product-specific SDS for definitive hazards, GHS pictograms, signal word, and H-statements.

Solvent Selection

This product is a hydrophobic, neutral organic solid and is not itself used as a solvent. Therefore, “solvent selection” pertains to choosing appropriate media to dissolve and manipulate it.

General solvent compatibility (literature/general):

• Likely good solubility in: dichloromethane, chloroform, toluene, benzene, ethyl acetate, THF, diethyl ether, acetone, acetonitrile, DMF, DMSO.
• Poor solubility in: water and highly protic aqueous buffers.
• Polarity profile: nonpolar to moderately polar aprotic media typically provide efficient dissolution while preserving benzylic C–H integrity.

Practical selection tips:

• For electrophilic substitution or oxidative benzylic transformations, use non-nucleophilic solvents (DCM, chlorobenzene, nitromethane) to minimize side reactions.
• For deprotonation at the benzylic position (strong base), employ rigorously dry, polar aprotics (THF, THF/HMPA substitute like DMPU, or MTBE/THF blends) at low temperature.
• For coordination or acid–base probing via the pyridyl N, acetonitrile or dichloromethane with controlled acid/base additives can be used.
• Analytical prep: for HPLC/UPLC, dissolve in acetonitrile, methanol, or DMSO, then dilute into mobile phase; filter to remove particulates.

Note: No item-specific solubility or UV-cutoff specifications are provided; consult the CoA or perform a small-scale solubility screen under your exact conditions.

Storage and Reconstitution

Item-specific storage (from Product Data):

• Store at room temperature.

Additional handling guidance (general):

• Keep container tightly closed in a dry, well-ventilated place. Protect from prolonged exposure to light and heat.
• If using under moisture-sensitive conditions (e.g., with organolithiums), dry the solid under vacuum at ambient to mildly elevated temperature (e.g., 30–40 °C) prior to use, avoiding decomposition.
• Solution stability: In aprotic organic solvents (e.g., DCM, toluene, THF), neutral solutions are typically stable for days under inert atmosphere. Avoid strong acids/bases unless intended for reaction.
• Reconstitution: Not applicable to buffers. To prepare stock solutions for screening or reactions, dissolve in a suitable dry organic solvent (e.g., DCM, THF, MeCN, DMF, or DMSO) to the desired concentration. Filter if particulates persist. For biological assays, prepare a concentrated DMSO stock (e.g., 10–100 mM), then dilute into assay medium ensuring the final DMSO content is acceptable and that no precipitation occurs.

Research Use Note: For research use only, as stated in Product Data.

Structure and Identity

Item-specific (from Product Data):

• SKU: D667972
• Product name: Diphenyl-2-pyridylmethane
• CAS: 3678-70-4
• PubChem CID: 77250
• Storage conditions: Room temperature
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• 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.

Literature/computed identifiers (for reference only; not item specifications):

• Common synonyms: 2-(Diphenylmethyl)pyridine; 2-benzhydrylpyridine
• Approximate molecular formula (literature): C18H15N
• Approximate molecular weight (literature): ~245.32 g/mol
• Representative SMILES (literature): c1ccc(cc1)C(c2ccccc2)c3ccccn3 (attachment at the 2-position of pyridine)

Structural features (general description):

• Core scaffold is a benzhydryl (diphenylmethyl, Ph2CH–) unit bonded to the 2-position of a pyridine ring (2-pyridyl).
• Functional groups: one basic heteroaromatic nitrogen (pyridine N), one benzylic (tertiary benzylic framework when ionized; neutral molecule has a benzylic methine, Ph2CH–).
• Topology: three aryl rings (two phenyl, one pyridyl) connected via a central sp3 benzylic carbon; pyridine nitrogen is not engaged in conjugation with the benzylic center through sigma-bonding but participates in overall resonance of the heteroaryl ring.
• 2D depiction in words: a central CH links to two phenyl rings and to the ortho carbon (C2) of a pyridine ring; the ring nitrogen is adjacent to the benzylic attachment point.

Synthetic Utility

Key reactive elements and their implications (literature/general):

• Benzylic CH acidity and cation stability: The Ph2CH– moiety enables generation of a stabilized carbanion (under strong base) or carbocation (under acid/oxidant). This duality affords divergent routes to C–C and C–heteroatom bond formation at the benzylic center.
• Pyridyl coordination/basicity: The ring nitrogen can be protonated or can coordinate to metals, enabling substrate–catalyst preorganization or directing effects in C–H activation/metalation sequences.
• Aryl manifold: Two phenyl rings provide handles for late-stage diversification via electrophilic aromatic substitution (if activated), radical substitution, or metal-catalyzed C–H functionalization—though direct cross-coupling requires prior installation of leaving groups.

Representative transformations:

• Deprotonation/electrophile trapping → benzylic alkylation, acylation (via reaction with acid chlorides after forming the carbanion and then quenching), or carboxylation (CO2).
• Oxidation to the corresponding alcohol or ketone via controlled benzylic oxidation (e.g., with DDQ, MnO2, or under photoredox aerobic conditions when a hydride equivalent is abstracted).
• Formation of benzylic halides (NBS/NCS) → SN1/SN2 substitution or Pd-catalyzed cross-couplings.
• Metal-mediated C–H activation directed by the pyridyl N (e.g., Ru/Pd) on suitably positioned aryl C–H bonds in advanced derivatives.

Practical note: The proximity of the pyridine N to the benzylic center can alter acidity and reactivity relative to diphenylmethane; base, solvent, and temperature require optimization.

Target Specificity

Not applicable. This product is a small-molecule building block and is not an antibody, enzyme, or affinity reagent. No target-binding specificity is provided in the Product Data.