BF-844 - ≥98% , CAS No.1404506-35-9

CAS: 1404506-35-9 Cat. No.: B993547 Formule: C₂₁H₁₉ClN₄O Poids moléculaire: 378.85 PubChem CID: 66576257

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(C)(CN1C2=NN=C(C(=C2C(=N1)C3=CC=CC=C3)Cl)C4=CC=CC=C4)O
• IUPAC Name: 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
• InChIKey: TVNSCKMVODVWRS-UHFFFAOYSA-N
• INCHI: 1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3
• Isomères SMILES: CC(C)(CN1C2=NN=C(C(=C2C(=N1)C3=CC=CC=C3)Cl)C4=CC=CC=C4)O
• PubChem CID: 66576257
• Poids moléculaire: 378.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phenylpyrazoles Benzene and substituted derivatives Aryl chlorides Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phenylpyrazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Pyrazole - Azole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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: 378.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 378.125 Da
• Monoisotopic Mass: 378.125 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 493.000
• 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

Item-specific (from Product Data)

• No tested application protocols are provided for this item.

General guidance for handling small-molecule library compounds

• Stock preparation: Dissolve at 10–50 mM in anhydrous DMSO unless otherwise indicated. Vortex/sonicate to ensure complete dissolution. Record concentration by gravimetry or UV if chromophore known.
• Working solutions: Dilute into assay buffer immediately before use to the desired final concentration. Keep final DMSO content within assay limits (commonly 0.1–1% v/v).
• Plate handling: For high-throughput screening, aliquot into inert, low-bind plates; seal to minimize evaporation. Avoid repeated freeze–thaw by preparing single-use aliquots.
• Stability checks: Use LC-MS to monitor integrity after storage or incubation in assay media.

Note: These are general, non-item-specific practices. Refer to your internal SOPs and the product’s CoA/SDS for definitive instructions.

Biological Roles

Item-specific (from Product Data)

• No biological function or target information is provided for BF-844.

General remarks

• For library compounds with unknown biological annotation, treat as “function-agnostic” small molecules. Any putative mechanism-of-action should be established experimentally via target engagement assays (thermal shift, CETSA, SPR, BLI), chemoproteomics, or genetics.
• Determine basic ADME-relevant properties experimentally where needed: solubility (PBS pH 7.4), stability (microsomes/plasma), and permeability (PAMPA/Cell models). These are general considerations and not claims for this item.

Compliance

• For research use only. Not intended for human or animal therapeutic, diagnostic, or clinical use.

Buffer Applications

• Not typically applicable. BF-844 is listed as a small molecule library compound without specified acid/base functionality or buffering capacity. If dissolution into buffers is required for assays, prepare primary stocks in a suitable solvent (often DMSO) and dilute into the target buffer while monitoring for precipitation and pH drift.
• For any buffer incorporation, confirm compound stability across the intended pH range by LC-MS and ensure final co-solvent levels are within assay tolerance.

Green Alternatives

Item-specific (from Product Data)

• No solvent/reagent role is specified for BF-844; green alternatives cannot be compound-specific here.

General guidance

• Stock solutions: Prefer water or aqueous buffers where chemically compatible. If organic solvent is necessary, consider lower-hazard choices (e.g., ethanol, isopropanol, ethyl acetate, 2-MeTHF, CPME) over chlorinated or reprotoxic solvents.
• Purification: Favor alcohol/ester eluents over hexanes/DCM where feasible; use supercritical CO2 for scalable separations if available.
• Analytics: Use ACN-moderate gradients and minimize solvent consumption via UHPLC.

Tradeoffs (literature, general)

• 2-MeTHF vs THF: 2-MeTHF is bio-based and less peroxide-prone but has different polarity/selectivity; may impact reaction rates/selectivity.
• EtOAc vs DCM: EtOAc is less toxic and has a higher boiling point; may require longer evaporation times and can retain moisture.

Operational tips

• Implement microscale reactions and high-throughput experimentation (HTE) to reduce solvent volumes.
• Recycle solvent where purity allows; monitor via GC to ensure quality.

Pharmaceutical Uses

• No pharmacopeial or excipient status is provided for this item. It is not designated for formulation use and is supplied strictly for research applications.
• General guidance (non-item-specific): If a small molecule from a library is advanced for preformulation research, characterization typically includes polymorph screening, hygroscopicity, pKa/logD determination, and compatibility with common excipients. Such activities are outside the scope of this catalog entry and require dedicated quality documentation.
• For regulatory-grade material, specifications would include identity, assay, impurities, residual solvents, metal limits, microbial limits, and stability studies. None of these are specified for this item; refer to CoA/Spec Sheet if available.

Physical Properties

Item-specific (from Product Data)

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Density: 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.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

Literature/general guidance

• For new library members with unknown solubility, perform a small-scale solubility screen in DMSO, MeOH, ACN, EtOH, water, and phosphate buffer (pH 7.4). Record kinetic vs equilibrium solubility.
• If hygroscopicity or crystallinity is uncertain, use Karl Fischer and PXRD/DSC to characterize water content and solid form. Check for solvates via 1H NMR (residual solvent peaks).
• If the compound is intended for analytical calibration, determine extinction coefficients (UV-Vis) and purity by qNMR/100% mass balance (HPLC-UV/CAD/ELSD).

Quality and Grades

Item-specific (from Product Data)

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

General notes on quality for compound library items

• Library-grade materials are typically supplied for screening and method development; they may not meet low-UV or residue specs required for analytical (HPLC/LC-MS) solvents.
• Purity confirmation: For small molecules destined for biological or screening assays, verify by LC-MS and HPLC-UV (≥95% area is a common benchmark) and confirm identity by HRMS/1H NMR.
• Residual solvents/water, metal content, and stabilizers: Not specified for this item; refer to CoA/Spec Sheet. Where critical, request ICP-MS for metals and KF for water.
• Batch traceability: Record lot number and retain CoA/SDS. For critical use, perform incoming QC (ID, purity, potency if applicable) under your internal SOPs.

Reaction and Applications

Item-specific (from Product Data)

• Manufacturer Applications: Not specified in Product Data; no specific reaction/application claims provided.

General applicability for library compounds

• Without structural information, specific synthetic roles (e.g., cross-coupling partner, protecting group reagent, ligand) cannot be assigned.
• If BF-844 is used as a screening hit or probe precursor, typical workflows include: identity/purity confirmation, orthogonal analytics, solubility/stability profiling, and exploratory SAR through analog synthesis.

Assay/development considerations (general)

• Prepare concentrated DMSO stocks and dilute into assay buffers to minimize precipitation. Verify chemical stability in the assay medium (pH, temperature, light).
• Track potential pan-assay interference (PAINS) behavior by incorporating counterscreens and detergent controls; confirm activity by orthogonal readouts.

Synthetic context (general)

• To repurpose a library member as a building block, first elucidate functional groups (NMR/IR/MS). Then map feasible transformations (e.g., halide cross-couplings, amide couplings, nucleophile/electrophile pairing). Without a structure, this remains generic guidance.

Reaction Conditions

Item-specific (from Product Data)

• No reaction conditions are specified for BF-844.

General guidance (not item-specific)

• For derivatization or library expansion, start with mild, high-yielding transformations under standard conditions (e.g., amide couplings using HATU/EDC in DMF/MeCN; Suzuki couplings in dioxane/water with Pd catalysts; reductive aminations with NaBH3CN/NaBH(OAc)3 in MeOH/THF).
• Typical ranges (literature):
  • Cross-coupling: 40–100°C, 0.5–24 h, Pd loading 0.5–3 mol%.
  • Amide coupling: 0–25°C activation, then 20–40°C, 1–16 h.
  • Reductive amination: 0–25°C imine formation, then reducing agent at 20–40°C, 1–6 h.
• Always verify compatibility with the actual functional groups present; absent structure data here, these conditions serve only as general references.

Safety and Handling

Item-specific (from Product Data)

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word: Not specified for this item; refer to SDS.
• Hazard (H-) Statements: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.
• Storage Conditions: Room temperature (per Product Data).

General safety guidance (not item-specific)

• Handle all small molecules as potentially hazardous. Work in a chemical fume hood with appropriate PPE: lab coat, safety glasses, and nitrile gloves. Avoid inhalation, ingestion, and skin/eye contact.
• If dusting potential exists, minimize aerosol generation; consider a balance enclosure for weighing.
• First aid (general): In case of skin contact, wash with soap and water. Eye exposure: rinse with water for ≥15 min. Inhalation: move to fresh air. Ingestion: seek medical attention. Always defer to the SDS for definitive instructions.
• Incompatibilities are unknown; segregate from strong oxidizers/acids/bases until confirmed.
• Waste: Dispose according to local regulations; segregate halogenated vs non-halogenated organics. Label with CAS and any known hazards when available.
• For shipping/transport classification (UN number, packing group), consult the SDS and carrier guidance; information is not provided here.

Solvent Selection

Item-specific (from Product Data)

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

General selection guidance for unknown small molecules

• Start with DMSO for 10–50 mM primary stocks when structure/solubility are unknown; confirm clarity at target concentration and room temperature.
• If DMSO is unsuitable, screen: methanol, ethanol, acetonitrile, isopropanol, ethyl acetate, DMF, and aqueous buffers (pH 2–9). Consider co-solvent systems (e.g., 10–30% DMSO in buffer) for assay use.
• For purification/analytical work, begin with reversed-phase LC (water + acetonitrile or methanol, 0.1% formic acid or ammonium acetate as needed) and adjust based on retention/ionization.

Comparison (general, literature)

• DMSO vs DMF: DMSO is less noxious and widely accepted for biological screening; DMF offers higher polarity but is less desirable in bioassays.
• ACN vs MeOH as LC modifiers: ACN often gives sharper peaks and lower backpressure; MeOH is greener/cheaper but more viscous.

Practical tips

• Warm gently (≤40–50°C) and sonicate to aid dissolution; avoid prolonged heating if thermal stability is unknown.
• Filter sterilize assay stocks (0.22 µm) if particulate is observed and compatibility allows.

Storage and Reconstitution

Item-specific (from Product Data)

• Storage Conditions: 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

• Primary storage: Keep tightly closed in the original container, protected from moisture and light until first use. If hygroscopicity or photolability is unknown, store in a desiccator or amber container as a precaution.
• After opening: Minimize headspace and humidity exposure. For solution stocks, store at −20°C to −80°C in anhydrous DMSO in small, single-use aliquots to avoid freeze–thaw cycles.
• Reconstitution: If supplied as a solid, bring container to room temperature before opening to prevent condensation. Dissolve in a suitable solvent (often anhydrous DMSO) to prepare a concentrated stock; filter if particulates remain and compatibility allows.
• Stability: No item-specific stability data are provided; verify by LC-MS/HPLC before critical experiments. For long-term storage studies, follow ICH-like conditions (e.g., 25°C/60% RH, 40°C/75% RH) as appropriate.
• Research Use Note: For research use only.

Structure and Identity

Item-specific (from Product Data)

• SKU: B993547
• Product Name: BF-844
• CAS: 1404506-35-9
• InChIKey: 351075 (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.

Computed/literature values

• No publicly sourced structural identifiers (SMILES/InChI) or stereochemical annotations are provided here. If required for cheminformatics or registration, please consult primary databases (e.g., vendor CoA, PubChem CID 66576257) and verify.

General chemistry notes

• Without a structure, specific functional-group analysis (e.g., heterocycles, halogens, ionizable centers) and 2D/3D descriptions cannot be provided. For internal records, capture: IUPAC name, canonical SMILES, exact mass, and InChI to enable unambiguous cross-referencing across ELN/LIMS.
• For assay inclusion and logistics, assign a unique internal identifier and record salt/solvate state, isotopologues, and lot-specific polymorph if relevant.

Synthetic Utility

Item-specific (from Product Data)

• No structural or functional-group information is provided; synthetic roles cannot be stated for this item.

General strategies (not item-specific)

• If intending to use a library compound as a building block, first assign structure and functional handles by comprehensive NMR (1H, 13C, HSQC, HMBC), HRMS, and, if needed, single-crystal XRD.
• Map potential disconnections based on observed motifs (e.g., aryl halide → cross-coupling, carboxylic acid → amidation/esterification, amine → reductive amination/acylation, nitrile → hydration/reduction). Choose protecting-group strategies only after confirming chemoselectivity.
• For scale-up, run thermal screening (DSC/TGA) and check for hazardous reactions (calorimetry) before intensification.

Target Specificity

• Not applicable. No target, antigen, or binding specificity information is provided for BF-844. This product is listed as a small molecule library member without biological target annotation.